ethyl 4-(2-((tert-butoxycarbonyl)amino)ethoxy)benzoate | 168892-99-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: ethyl 4-(2-((tert-butoxycarbonyl)amino)ethoxy)benzoate
• 英文别名: Ethyl-4-(2-(tert-butoxycarbonylamino)ethoxy)benzoate；ethyl 4-(2-(tert-butoxycarbonylamino)ethoxy)benzoate；ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoate
• CAS: 168892-99-7
• 化学式: C₁₆H₂₃NO₅
• 分子量: 309.362
• InChiKey: WRMQIENRQPRQDD-UHFFFAOYSA-N

物化性质

• 沸点：
  446.1±25.0 °C(Predicted)
• 密度：
  1.107±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  22
• 可旋转键数：
  9
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  73.9
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  ethyl 4-(2-((tert-butoxycarbonyl)amino)ethoxy)benzoate 在 lithium hydroxide monohydrate 、 盐酸 作用下， 以 四氢呋喃 、 水 为溶剂， 以85%的产率得到4-(2-叔丁氧羰氨基乙氧基)-苯甲酸
  参考文献：
  名称：

  [EN] NOVEL ETHER LINKED COMPOUNDS AND IMPROVED TREATMENTS FOR CARDIAC AND CARDIOVASCULAR DISEASE
  [FR] NOUVEAUX COMPOSÉS À LIAISON ÉTHER ET TRAITEMENTS AMÉLIORÉS POUR LA MALADIE CARDIAQUE ET CARDIOVASCULAIRE

  摘要：

  公式（I）的化合物及其在自由形式或盐形式中的药学上可接受的盐或可生理水解的衍生物：其中R1独立选择自F、Cl、Br、CN、NH2、OH、CHO、COOH、oxo、C1-4烷基、C1-4烷氧基、CONH2（可选地经C1-4烷基单取代或双取代）和SO2NH2，R2独立选择自由R3取代的C1-6烷基，其中C1-6烷基链可选地包括从O中选择的一个或两个杂原子；R3选择自芳基、C3-6环烷基、C3-6杂环烷基和C3-6杂芳基，其中杂环烷基和杂芳基环含氮；其中R3可选地由R1中选择的一个或多个基团取代；n1为零或1至2的整数；n2为1至2的整数；n1和2的和小于或等于2；R5选择自定义为R1和R2的任何基团；R6a和R6b独立选择自H或C1-4烷基；R7独立选择自F、Cl、Br、CN、NH2、OH、CHO、COOH、oxo、C1-4烷基、C1-4烷氧基、CONH2（可选地经C1-4烷基单取代或双取代）和SO2NH2，Q1、Q2和Q3独立选择自H或自定义为R1和R2的任何基团；或Q1和Q2或Q2和Q3一起形成C5-6杂芳基或C5-6杂环状环；可选地含有从N和O中选择的一个或两个杂原子，可选地由R5中选择的任何基团取代；Z选择自线性C2-3烷基；X3为O；X4选择自芳基、9-10成员杂芳基环或9-10成员杂环状环，其中杂芳基和杂环状环含有从N中选择的一个或多个杂原子，可选地另外含有O，X4可选地由一个或两个oxo基团取代，并可选地由R7中选择的一个或多个基团取代；但条件是：（i）当X4为苯基时，Q1和Q2或Q2和Q3一起形成如上定义的可选取代的杂芳基或杂环状环；和（ii）当Q1、Q2和Q3独立选择自H或自定义为R1和R2的任何基团时，X4不是苯基，除非R2为由R3取代的C1-5烷基，其中R3如上所定义为C3-6杂环烷基。

  公开号：

  WO2012104659A1
• 作为产物：
  描述：

  过氧化氢酶 、 丙酰氯 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 20.08h， 以69%的产率得到ethyl 4-(2-((tert-butoxycarbonyl)amino)ethoxy)benzoate
  参考文献：
  名称：

  [EN] NOVEL MONOTHIOL MUCOLYTIC AGENTS
  [FR] NOUVEAUX AGENTS MUCOLYTIQUES AU MONOTHIOL

  摘要：

  提供的是由公式(la)-(ld)表示的粘液溶解剂，其中结构变量R1、R2、R5和R6如本文所述定义。还提供了利用由公式(la)-(ld)表示的化合物粘液溶解性质的各种治疗方法。本发明的一个对象涉及一种方法，用于增加具有过多粘液或粘液粘弹性、内聚力或粘附性增加的患者的粘液液化。该方法包括将异常或过多粘液的患者粘液与包含含有二硫醇基团的粘液溶解化合物的组合物接触，通过减少粘蛋白二硫键来降低粘液粘弹性。

  公开号：

  WO2016123335A1

文献信息

• Novel Ether Linked Compounds and Improved Treatments for Cardiac and Cardiovascular Disease
  申请人：Baker Jillian G.

  公开号：US20140094493A1

  公开（公告）日：2014-04-03

  A compound of Formula (I), and its pharmaceutically acceptable salt or salts and physiologically hydrolysable derivatives in free form or salt form: wherein R 1 is independently selected from F, Cl, Br, CN, NH 2 , OH, CHO, COOH, oxo, C 1-4 alkyl, C 1-4 alkoxy, CONH 2 (optionally mono- or di-substituted by C 1-4 alkyl) and SO 2 NH 2 , R 2 is independently selected from C 1-6 allkyl substituted by R 3 wherein the C 1-6 alkyl chain optionally comprises one or two heteroatoms select from O; R 3 is selected from aryl, C 3-6 cycloalkyl, C 3-6 heterocyclyl and C 3-6 heteroaryl, wherein the heterocyclyl and heteroaryl rings are nitrogen containing; and wherein R 3 is optonally substituted by one or more groups selected from R 1 ; n1 is zero or an integer from 1 to 2; n2 is an integer from 1 to 2; and the sum of n1 and 2 is less than or equal to 2; R 5 is selected from any group defined for R 1 and R 2 ; R 6a and R 6b are independently selected from H or C 1-4 alkyl; R 7 is independently selected from F, Cl, Br, CN, NH 2 , OH, CHO, COOH, oxo, C 1-4 alkyl, C 1-4 alkoxy, CONH 2 (optionally mono- or di-substituted by C 1-4 alkyl) and SO 2 NH 2 , Q 1 , Q 2 and Q 3 are independently selected from H or any group defined for R 1 and R 2 ; or Q 1 and Q 2 or Q 2 and Q 3 together form a C 5-6 heteroaryl or C 5-6 heterocylclic ring; optionally containing one or two heteroatoms selected from N and O optionally substituted by any group selected from R 5 ; Z is selected from linear C 2-3 alkylene; X 3 is O; X 4 is selected from aryl, a 9-10 membered heteroaryl ring or a 9-10 membered heterocyclic ring, wherein the heteroaryl and heterocyclic rings contain one or more heteroatoms selected from N, and optionally additionally O, and wherein X 4 is optionally substituted by one or two oxo moieties and is optionally substituted by one or more groups selected from R 7 ; with the proviso that (i) when X 4 is phenyl then Q 1 and Q 2 or Q 2 and Q 3 —together form an optionally substituted heteroaryl or heterocylclic ring as defined above; and (ii) when Q 1 , Q 2 and Q 3 are independently selected from H or any group defined for R 1 and R 2 then X 4 is not phenyl except when R 2 is C 1-5 alkyl substituted by R 3 wherein R 3 is C 3-6 heterocyclyl as defined above, their preparation and novel intermediates, compositions thereof and their use in the prevention or treatment of cardiac and cardiovascular disease and methods for the treatment thereof.

  化合物的结构式（I），及其在药用上可接受的盐或盐和生理可水解衍生物的自由形式或盐形式：其中R1独立选择自F、Cl、Br、CN、NH2、OH、CHO、COOH、oxo、C1-4烷基、C1-4烷氧基、CONH2（可选择通过C1-4烷基进行单取代或双取代）和SO2NH2，R2独立选择自通过R3取代的C1-6烷基，其中C1-6烷基链可选择包含一或两个来自O的杂原子；R3选择自芳基、C3-6环烷基、C3-6杂环烷基和C3-6杂芳基，其中杂环烷基和杂芳基环含氮；R3可选择通过一个或多个R1中选择的基团进行取代；n1为零或从1到2的整数；n2为从1到2的整数；n1和2的和小于或等于2；R5选择自R1和R2中定义的任意基团；R6a和R6b独立选择自H或C1-4烷基；R7独立选择自F、Cl、Br、CN、NH2、OH、CHO、COOH、oxo、C1-4烷基、C1-4烷氧基、CONH2（可选择通过C1-4烷基进行单取代或双取代）和SO2NH2；Q1、Q2和Q3独立选择自H或R1和R2中定义的任意基团；或Q1和Q2或Q2和Q3一起形成C5-6杂芳基或C5-6杂环烷基环，可选择含有从N和O中选择的一或两个杂原子，可选择通过R5中选择的任意基团进行取代；Z选择自线性C2-3烷基；X3为O；X4选择自芳基、9-10成员杂芳基环或9-10成员杂环烷基环，其中杂芳基和杂环烷基环含有从N中选择的一个或多个杂原子，可选择通过一个或两个oxo基团进行取代，可选择通过R7中选择的一个或多个基团进行取代；但需满足以下条件：（i）当X4为苯基时，Q1和Q2或Q2和Q3一起形成如上定义的可选择取代的杂芳基或杂环烷基环；（ii）当Q1、Q2和Q3独立选择自H或R1和R2中定义的任意基团时，X4不为苯基，除非R2为通过R3取代的C1-5烷基，其中R3为如上定义的C3-6杂环烷基；它们的制备及新颖中间体，其组成物及其在心脏和心血管疾病的预防或治疗中的用途和治疗方法。
• Monothiol mucolytic agents
  申请人：PARION SCIENCES, INC.

  公开号：US10106551B2

  公开（公告）日：2018-10-23

  Provided are mucolytic agents represented by formula (Ia)-(Id): where the structural variables R1, R2, R5 and R6 are as defined herein. Also provided are a variety of methods of treatment which take advantage of the mucolytic properties of the compounds represented by formula (Ia)-(Id).

  提供由式 (Ia)-(Id) 代表的粘液溶解剂： 其中结构变量 R1、R2、R5 和 R6 如本文所定义。此外，还提供了多种利用式 (Ia)-(Id) 所代表化合物的粘液溶解特性的治疗方法。
• NOVEL MONOTHIOL MUCOLYTIC AGENTS
  申请人：Parion Sciences, Inc.

  公开号：EP3250548A1

  公开（公告）日：2017-12-06
• [EN] NOVEL MONOTHIOL MUCOLYTIC AGENTS<br/>[FR] NOUVEAUX AGENTS MUCOLYTIQUES AU MONOTHIOL
  申请人：PARION SCIENCES INC

  公开号：WO2016123335A1

  公开（公告）日：2016-08-04

  Provided are mucolytic agents represented by formula (la)-(ld) where the structural variables Rl, R2, R5 and R6 are as defined herein. Also provided are a variety of methods of treatment which take advantage of the mucolytic properties of the compounds represented by formula (la)-(ld). One object of the present invention relates to a method to increase the liquefaction of mucus in a patient with excessive mucus or mucus with increased viscoelastic, cohesive, or adhesive properties. The method includes the step of contacting the mucus of a patient with abnormal or excessive mucus with a composition comprising a mucolytic compound containing a dithiol group to decrease mucus viscoelasticity through the reduction of mucin disulfide bonds.

  提供的是由公式(la)-(ld)表示的粘液溶解剂，其中结构变量R1、R2、R5和R6如本文所述定义。还提供了利用由公式(la)-(ld)表示的化合物粘液溶解性质的各种治疗方法。本发明的一个对象涉及一种方法，用于增加具有过多粘液或粘液粘弹性、内聚力或粘附性增加的患者的粘液液化。该方法包括将异常或过多粘液的患者粘液与包含含有二硫醇基团的粘液溶解化合物的组合物接触，通过减少粘蛋白二硫键来降低粘液粘弹性。
• [EN] NOVEL ETHER LINKED COMPOUNDS AND IMPROVED TREATMENTS FOR CARDIAC AND CARDIOVASCULAR DISEASE<br/>[FR] NOUVEAUX COMPOSÉS À LIAISON ÉTHER ET TRAITEMENTS AMÉLIORÉS POUR LA MALADIE CARDIAQUE ET CARDIOVASCULAIRE
  申请人：UNIV NOTTINGHAM

  公开号：WO2012104659A1

  公开（公告）日：2012-08-09

  A compound of Formula (I), and its pharmaceutically acceptable salt or salts and physiologically hydrolysable derivatives in free form or salt form: wherein R1 is independently selected from F, CI, Br, CN, NH2, OH, CHO, COOH, oxo, C1-4alkyl, C1-4alkoxy, CONH2 (optionally mono- or di-substituted by C1-4alkyl) and SO2NH2, R2 is independently selected from C1-6allkyl substituted by R3 wherein the C1-6alkyl chain optionally comprises one or two heteroatoms select from O; R3 is selected from aryl, C3-6cycloalkyl, C3-6heterocyclyl and C3-6heteroaryl, wherein the heterocyclyl and heteroaryl rings are nitrogen containing; and wherein R3 is optonally substituted by one or more groups selected from R1; n1 is zero or an integer from 1 to 2; n2 is an integer from 1 to 2; and the sum of n1 and 2 is less than or equal to 2; R5 is selected from any group defined for R1 and R2; R6a and R6b are independently selected from H or C1-4alkyl; R7 is independently selected from F, CI, Br, CN, NH2, OH, CHO, COOH, oxo, C1-4alkyl, C1-4alkoxy, CONH2 (optionally mono- or di-substituted by C1-4alkyl) and SO2NH2, Q1, Q2 and Q3 are independently selected from H or any group defined for R1 and R2; or Q1 and Q2 or Q2 and Q3 together form a C5-6heteroaryl or C5-6heterocylclic ring; optionally containing one or two heteroatoms selected from N and O optionally substituted by any group selected from R5; Z is selected from linear C2-3 alkylene; X3 is O; X4 is selected from aryl, a 9-10 membered heteroaryl ring or a 9-10 membered heterocyclic ring, wherein the heteroaryl and heterocyclic rings contain one or more heteroatoms selected from N, and optionally additionally O, and wherein X4 is optionally substituted by one or two oxo moieties and is optionally substituted by one or more groups selected from R7; with the proviso that: (i) when X4 is phenyl then Q1 and Q2 or Q2 and Q3-together form an optionally substituted heteroaryl or heterocylclic ring as defined above; and (ii) when Q1, Q2 and Q3 are independently selected from H or any group defined for R1 and R2 then X4 is not phenyl except when R2 is C1-5alkyl substituted by R3 wherein R3 is C3-6heterocyclyl as defined above.

  公式（I）的化合物及其在自由形式或盐形式中的药学上可接受的盐或可生理水解的衍生物：其中R1独立选择自F、Cl、Br、CN、NH2、OH、CHO、COOH、oxo、C1-4烷基、C1-4烷氧基、CONH2（可选地经C1-4烷基单取代或双取代）和SO2NH2，R2独立选择自由R3取代的C1-6烷基，其中C1-6烷基链可选地包括从O中选择的一个或两个杂原子；R3选择自芳基、C3-6环烷基、C3-6杂环烷基和C3-6杂芳基，其中杂环烷基和杂芳基环含氮；其中R3可选地由R1中选择的一个或多个基团取代；n1为零或1至2的整数；n2为1至2的整数；n1和2的和小于或等于2；R5选择自定义为R1和R2的任何基团；R6a和R6b独立选择自H或C1-4烷基；R7独立选择自F、Cl、Br、CN、NH2、OH、CHO、COOH、oxo、C1-4烷基、C1-4烷氧基、CONH2（可选地经C1-4烷基单取代或双取代）和SO2NH2，Q1、Q2和Q3独立选择自H或自定义为R1和R2的任何基团；或Q1和Q2或Q2和Q3一起形成C5-6杂芳基或C5-6杂环状环；可选地含有从N和O中选择的一个或两个杂原子，可选地由R5中选择的任何基团取代；Z选择自线性C2-3烷基；X3为O；X4选择自芳基、9-10成员杂芳基环或9-10成员杂环状环，其中杂芳基和杂环状环含有从N中选择的一个或多个杂原子，可选地另外含有O，X4可选地由一个或两个oxo基团取代，并可选地由R7中选择的一个或多个基团取代；但条件是：（i）当X4为苯基时，Q1和Q2或Q2和Q3一起形成如上定义的可选取代的杂芳基或杂环状环；和（ii）当Q1、Q2和Q3独立选择自H或自定义为R1和R2的任何基团时，X4不是苯基，除非R2为由R3取代的C1-5烷基，其中R3如上所定义为C3-6杂环烷基。