tert-butyl 2-(3-(4-(benzyloxy)phenyl)ureido)ethylcarbamate

• 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: tert-butyl 2-(3-(4-(benzyloxy)phenyl)ureido)ethylcarbamate
• 英文别名: tert-Butyl 2-(3-(4-(benzyloxy)phenyl)ureido)ethylcarbamate；tert-butyl N-[2-[(4-phenylmethoxyphenyl)carbamoylamino]ethyl]carbamate
• 化学式: C₂₁H₂₇N₃O₄
• 分子量: 385.463
• InChiKey: SMVDOFKPRRGFPP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  28
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  88.7
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  tert-butyl 2-(3-(4-(benzyloxy)phenyl)ureido)ethylcarbamate 在 palladium 10% on activated carbon 氢气 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 生成 tert-butyl 2-(3-(4-hydroxyphenyl)ureido)ethylcarbamate
  参考文献：
  名称：

  [EN] PHENOXYPROPANOL DERIVATIVES AND THEIR USE IN TREATING CARDIAC AND CARDIOVASCULAR DISEASES
  [FR] NOUVEAUX COMPOSÉS ET TRAITEMENTS AMÉLIORÉS POUR MALADIE CARDIAQUE ET CARDIOVASCULAIRE

  摘要：

  化合物的化学式I-0，及其在自由形式或盐形式中的药学上可接受的盐或盐和生理水解衍生物：其中Z1是C1-C4线性或支链烷基或烯基；R4选自未取代和取代的C3-C8环烷基，C1-C8线性或支链烷基，C2-5烯基，C6-C10杂环芳基或芳基，或C3-C8杂环烷基，可能是部分不饱和的，以及它们的组合；是线性C2-3烷基；X1选自NH和O；X2选自不饱和的C和不饱和的S；X3选自NH和CH2；或X1和X3中的一个是单键；或X1是O且X2和X3一起是单键；R7选自氧化物，F，Cl，Br，CN，NH2，NR92，NO2，CF3，OR9，COR9，OCOR9，COOR9，NR9COR9，CONR92，SO2NR92，NR9SO2R9；R8选自C1-5烷基，C1-5烷氧基，C2-5烯基或炔基，C6-10芳基和C3-8环烷基及其组合，可能未取代或进一步取代为一个或多个F，Cl，Br，CN，NH2，NR32，NO2，CF3；R9选自H和如前所定义的R8基团；n7和n8及其总和分别选自零和整数1至4；其制备方法，组成和用途。

  公开号：

  WO2012004549A1
• 作为产物：
  描述：

  二碳酸二叔丁酯 以 二氯甲烷 为溶剂， 反应 21.5h， 生成 tert-butyl 2-(3-(4-(benzyloxy)phenyl)ureido)ethylcarbamate
  参考文献：
  名称：

  设计新的β1选择性肾上腺素受体配体作为体内成像的潜在放射性配体。

  摘要：

  通常，衰竭的人类心脏的特征是β（1）-肾上腺素能受体（β（1）-ARs）选择性降低，而β（2）-AR密度不变。具有适当放射性配体的单光子发射计算机断层扫描（SPECT）或正电子发射断层扫描（PET）的医学成像技术提供了无创地评估人类β-肾上腺素受体密度的可能性。迄今为止，SPECT和PET放射性配体都不能用于心脏beta（1）-ARs的选择性成像。这项研究的目的是开发潜在的高亲和力β（1）-选择性AR放射性配体，用于使用SPECT或PET对人心脏中的β（1）-AR密度进行无创体内成像。各种外消旋的N-芳基-N'-[2- [3-芳氧基-2-羟基-丙基氨基]-乙基]-脲衍生物和链延长的类似物，与已建立的β（1）-AR拮抗剂ICI 89,406 8i相关的化合物被合成。使用非选择性AR配体[[（125）I] iodocyanopindolol（[[125）I] ICYP）和野生型小鼠心室膜制剂的

  DOI：

  10.1016/s0968-0896(03)00297-9

文献信息

• [EN] NOVEL CYCLIC PHENOXY COMPOUNDS AND IMPROVED TREATMENTS FOR CARDIAC AND CARDIOVASCULAR DISEASE<br/>[FR] NOUVEAUX COMPOSÉS PHÉNOXY CYCLIQUES ET TRAITEMENTS AMÉLIORÉS POUR UNE MALADIE CARDIAQUE ET CARDIOVASCULAIRE
  申请人：UNIV NOTTINGHAM

  公开号：WO2013121209A1

  公开（公告）日：2013-08-22

  A compound of formula I, and its pharmaceutically acceptable salt or salts and physiologically hydrolysable derivatives in free form or salt form: (Formula (I)) wherein either Q1, CR6a and optionally R6b together form a cyclic moiety wherein: Q1 is selected from C1-2 alkylene, C1-2 alkenylene, OC1 alkylene and OC1 alkenylene moieties optionally substituted by oxo; R6a is a single bond and R6b is H; or R6a and R6b together form a double bond; and Q2 and Q3 are independently selected from H, R1 and R2; or Q2 and Q3 together form a cyclic moiety in which one of Q2 and Q3 is a cyclic moiety selected from OC1 alkylene and OC1 alkenylene moieties optionally substituted by oxo or a group R5 as hereinbelow defined for R2 and the other of Q2 and Q3 is a cyclic moiety selected from C1-2 alkylene, C1-2 alkenylene and OC1 alkylene optionally substituted by oxo; R6a and R6b are each H or a cyclic moiety as defined above; and Q1 is selected from H, R1 and R2 and a cyclic moiety as defined above; and R1-4 are H or substituents; Z is selected from linear C2-3 alkylene; X3 is NH; R7-9 are H or substituents; 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.

  化学式I的化合物，及其在游离形式或盐形式中的药学上可接受的盐或盐和生理水解衍生物：（化学式（I））其中Q1，CR6a和可选的R6b共同形成一个环状基团，其中：Q1选自C1-2烷基，C1-2烯基，OC1烷基和OC1烯基基团，可选择地被氧代取代；R6a是一个单键，R6b是H；或者R6a和R6b共同形成一个双键；Q2和Q3分别选自H，R1和R2；或者Q2和Q3共同形成一个环状基团，在该环状基团中，Q2和Q3中的一个是选自OC1烷基和OC1烯基基团，可选择地被氧代取代或由下文定义为R2的基团R5的环状基团，而另一个是选自C1-2烷基，C1-2烯基和OC1烷基，可选择地被氧代取代；R6a和R6b分别为H或如上定义的环状基团；Q1选自H，R1和R2以及如上定义的环状基团；R1-4为H或取代基；Z选自线性C2-3烷基；X3为NH；R7-9为H或取代基；它们的制备和新颖中间体，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以及治疗方法。
• Novel Cyclic Phenoxy Compounds and Improved Treatments for Cardiac and Cardiovascular Disease
  申请人：University of Nottingham

  公开号：US20150051270A1

  公开（公告）日：2015-02-19

  A compound of formula I, and its pharmaceutically acceptable salt or salts and physiologically hydrolysable derivatives in free form or salt form: wherein either Q 1 , CR 6a and optionally R 6b together form a cyclic moiety wherein: Q 1 is selected from C 1-2 alkylene, C 1-2 alkenylene, OC 1 alkylene and OC 1 alkenylene moieties optionally substituted by oxo; R 6a is a single bond and R 6b is H; or R 6a and R 6b together form a double bond; and Q 2 and Q 3 are independently selected from H, R 1 and R 2 ; or Q 2 and Q 3 together form a cyclic moiety in which one of Q 2 and Q 3 is a cyclic moiety selected from OC 1 alkylene and OC 1 alkenylene moieties optionally substituted by oxo or a group R 5 as here in below defined for R 2 and the other of Q 2 and Q 3 is a cyclic moiety selected from C 1-2 alkylene, C 1-2 alkenylene and OC 1 alkylene optionally substituted by oxo; R 6a and R 6b are each H or a cyclic moiety as defined above; and Q 1 is selected from H, R 1 and R 2 and a cyclic moiety as defined above; and R 1-4 are H or substituents; Z is selected from linear C 2-3 alkylene; X 3 is NH; R 7-9 are H or substituents; 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.

  化学式I的化合物，及其在自由形式或盐形式中的药用可接受盐或盐和生理可水解衍生物： 其中 Q 1 ，CR 6a 和可选的R 6b 共同形成一个环状基团，其中： Q 1 选自C 1-2 烷基，C 1-2 烯基，OC 1 烷基和OC 1 烯基基团，可选择地被氧代取代； R 6a 是一个单键，R 6b 是H；或 R 6a 和R 6b 共同形成一个双键；和 Q 2 和Q 3 分别选自H，R 1 和R 2 ； 或Q 2 和Q 3 共同形成一个环状基团，在该环状基团中，Q 2 和Q 3 中的一个是选自OC 1 烷基和OC 1 烯基基团，可选择地被氧代取代或一个R 5 基团的环状基团，如下所定义的R 2 ，而另一个是选自C 1-2 烷基，C 1-2 烯基和OC 1 烷基，可选择地被氧代取代； R 6a 和R 6b 分别为H或如上定义的环状基团；和 Q 1 选自H，R 1 和R 2 以及如上定义的环状基团； 和R 1-4 为H或取代基； Z选自线性C 2-3 烷基； X 3 为NH； R 7-9 为H或取代基；它们的制备和新颖中间体，其组合物及其在预防或治疗心脏和心血管疾病中的使用以及治疗方法。
• [EN] PHENOXYPROPANOL DERIVATIVES AND THEIR USE IN TREATING CARDIAC AND CARDIOVASCULAR DISEASES<br/>[FR] NOUVEAUX COMPOSÉS ET TRAITEMENTS AMÉLIORÉS POUR MALADIE CARDIAQUE ET CARDIOVASCULAIRE
  申请人：UNIV NOTTINGHAM

  公开号：WO2012004549A1

  公开（公告）日：2012-01-12

  A compound of formula I-0, and its pharmaceutically acceptable salt or salts and physiologically hydrolysable derivatives in free form or salt form: wherein Z1 is C1-C4 linear or branched alkyl or alkenyl; R4 is selected from unsubstituted and substituted C3-C8 cycloalkyl, C1-C8 linear or branched alkyl, C2-5 alkenyl, C6-C10 heteroaryl or aryl, or C3-C8 heterocyclyl which may be part unsaturated, and combinations thereof; is linear C2-3 alkylene,; X1 is selected from NH and O; X2 is selected from unsaturated C and unsaturated S; and X3 is selected from NH and CH2; or one of X1 and X3 is a single bond; or X1 is O and X2 and X3 together are a single bond; and R7 is selected from oxo, F, Cl, Br, CN, NH2, NR92, NO2, CF3, OR9, COR9, OCOR9, COOR9, NR9COR9, CONR92 SO2NR92, NR9SO2R9; and R8 is selected from C1-5 alkyl, C1-5 alkoxyl, C2-5 alkenyl or alkynyl, C6-10) aryl and C3-8 cycloalkyl and combinations thereof, which may be unsubstituted or f urther substituted by one or more F, Cl, Br, CN, NH2, NR32, NO2, CF3; and R9 is selected from H and a group R8 as hereinbefore defined; n7 and n8 and the sum thereof are independently selected from zero and the whole number integer 1 to 4; processes for the preparation thereof, compositions and uses.

  化合物的化学式I-0，及其在自由形式或盐形式中的药学上可接受的盐或盐和生理水解衍生物：其中Z1是C1-C4线性或支链烷基或烯基；R4选自未取代和取代的C3-C8环烷基，C1-C8线性或支链烷基，C2-5烯基，C6-C10杂环芳基或芳基，或C3-C8杂环烷基，可能是部分不饱和的，以及它们的组合；是线性C2-3烷基；X1选自NH和O；X2选自不饱和的C和不饱和的S；X3选自NH和CH2；或X1和X3中的一个是单键；或X1是O且X2和X3一起是单键；R7选自氧化物，F，Cl，Br，CN，NH2，NR92，NO2，CF3，OR9，COR9，OCOR9，COOR9，NR9COR9，CONR92，SO2NR92，NR9SO2R9；R8选自C1-5烷基，C1-5烷氧基，C2-5烯基或炔基，C6-10芳基和C3-8环烷基及其组合，可能未取代或进一步取代为一个或多个F，Cl，Br，CN，NH2，NR32，NO2，CF3；R9选自H和如前所定义的R8基团；n7和n8及其总和分别选自零和整数1至4；其制备方法，组成和用途。
• PHENOXYPROPANOL DERIVATIVES AND THEIR USE IN TREATING CARDIAC AND CARDIOVASCULAR DISEASES
  申请人：Mistry Shailesh

  公开号：US20130261178A1

  公开（公告）日：2013-10-03

  A compound of formula I-0, and its pharmaceutically acceptable salt or salts and physiologically hydrolysable derivatives in free form or salt form: wherein Z 1 is C 1 -C 4 linear or branched alkyl or alkenyl; R 4 is selected from unsubstituted and substituted C 3 -C 3 cycloalkyl, C 1 -C 8 linear or branched alkyl, C 2-5 alkenyl, C 6 -C 10 heteroaryl or aryl, or C 3 -C 8 heterocyclyl which may be part unsaturated, and combinations thereof; Z is linear C 2-3 alkylene; X 1 is selected from NH and O; X 2 is selected from unsaturated C and unsaturated S; and X 3 is selected from NH and CH 2 ; or one of X 1 and X 3 is a single bond; or X 1 is O and X 2 and X 3 together are a single bond; and R 7 is selected from oxo, F, Cl, Br, CN, NH 2 , NR 9 2 , NO 2 , CF 3 , OR 9 , COR 9 , OCOR 9 , COOR 9 , NR 9 COR 9 , CONR 9 2 SO 2 NR 9 2 , NR 9 SO 2 R 9 ; and R 8 is selected from C 1-5 alkyl, C 1-5 alkoxyl, C 2-5 alkenyl or alkynyl, C 6-10 aryl and C 3-8 cycloalkyl and combinations thereof, which may be unsubstituted or further substituted by one or more F, Cl, Br, CN, NH 2 , NR 3 2 , NO 2 , CF 3 ; and R 9 is selected from H and a group R 8 as hereinbefore defined; n7 and n8 and the sum thereof are independently selected from zero and the whole number integer 1 to 4; processes for the preparation thereof, compositions and uses.

  化合物I-0及其药学上可接受的盐或盐的生理水解衍生物，或其自由形式或盐形式。其中，Z1为C1-C4线性或支链烷基或烯基；R4选自未取代和取代的C3-C3环烷基，C1-C8线性或支链烷基，C2-5烯基，C6-C10杂环芳基或芳基，或C3-C8杂环烷基，可能是部分不饱和的，以及其组合物；Z为线性C2-3亚烷基；X1选自NH和O；X2选自不饱和的C和不饱和的S；X3选自NH和CH2；或X1和X3中的一个是单键；或X1为O且X2和X3一起为单键；R7选自氧代、F、Cl、Br、CN、NH2、NR92、NO2、CF3、OR9、COR9、OCOR9、COOR9、NR9COR9、CONR92SO2NR92、NR9SO2R9；R8选自C1-5烷基、C1-5烷氧基、C2-5烯基或炔基、C6-10芳基和C3-8环烷基及其组合物，可以是未取代的或进一步取代的，其中取代基为一个或多个F、Cl、Br、CN、NH2、NR32、NO2、CF3；R9选自H和上述定义中的R8基团；n7和n8及其总和独立地选自零和整数1到4；制备方法、组成物和用途。
• NOVEL CYCLIC PHENOXY COMPOUNDS AND IMPROVED TREATMENTS FOR CARDIAC AND CARDIOVASCULAR DISEASE
  申请人：The University Of Nottingham

  公开号：EP2814818A1

  公开（公告）日：2014-12-24