2-Cyclopentyl-2-hydroxy-2-phenylacetic Acid (3R)-1-azabicyclo[2.2.2]oct-3-yl Ester | 440676-21-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 奎宁环
• 英文名称: 2-Cyclopentyl-2-hydroxy-2-phenylacetic Acid (3R)-1-azabicyclo[2.2.2]oct-3-yl Ester
• 英文别名: [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
• CAS: 440676-21-1
• 化学式: C₂₀H₂₇NO₃
• 分子量: 329.439
• InChiKey: RFXCNPOWSCFJCD-LROBGIAVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  49.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-环戊基-2-羟基苯乙酸甲酯 、 (R)-(-)-3-奎宁醇 以 甲苯 为溶剂， 生成 2-Cyclopentyl-2-hydroxy-2-phenylacetic Acid (3R)-1-azabicyclo[2.2.2]oct-3-yl Ester
  参考文献：
  名称：

  Novel quinuclidine derivatives and medicinal compositions containing the same

  摘要：

  化合物的化学式为（I），其中B是苯环，一个含有一个或多个杂原子的5至10个成员的杂芳基团或萘基，5,6,7,8-四氢萘基，苯并[1,3]二噁英基或联苯基；R1、R2和R3各自独立地表示氢或卤素原子，或羟基，苯基，-OR7，-SR7，-NR7R8，-NHCOR7，-CONR7R8，-CN，-NO2，-COOR7或CF3基团，或者是直链或支链，取代或未取代的低碳基基团，其中R7和R8各自独立地表示氢原子，直链或支链低碳基基团，或者一起形成脂环；或者R1和R2一起形成芳香环或脂环或杂环基团。n是0至4的整数：A代表从-CH2-，-CH═CR9-，-CR9═CH-，-CR9R10-，-CO-，-O-，-S-，-S（O）2-和NR9中选择的基团，其中R9和R10各自独立地表示氢原子，直链或支链低碳基基团，或者一起形成脂环；m是0至8的整数，但当m=0时，A不是-CH2-；p是1至2的整数，并且氮杂二环环中的取代基可以在2、3或4位，包括不对称碳的所有可能构型；R4表示结构组（II）的基团，其中R11表示氢或卤素原子，羟基，烷氧基，硝基，氰基，-CO2R12或-NR12R13，其中R12和R13相同或不同，选择自氢和直链或支链低碳基基团，或者是直链或支链，取代或未取代的低碳基基团；R5表示1至7个碳原子的烷基基团，含有2至7个碳原子的烯基基团，或式（III）的基团，其中q=1或2，R11如上定义；R6表示氢原子，羟基，甲基或-CH2OH基团；X-表示单价或多价酸的药学可接受的阴离子。

  公开号：

  US20070129398A1

文献信息

• Novel quinuclidine derivatives and medicinal compositions containing the same
  申请人：——

  公开号：US20040072863A1

  公开（公告）日：2004-04-15

  A compound of formula (I), wherein B is a phenyl ring, a 5 to 10 membered heteroaromatic group containing one or more heteroatoms, or a naphthalenyl, 5,6,7,8-tetrahydronaphthalenyl, benzo[1,3]dioxolyl, or biphenyl group; R 1 , R 2 and R 3 each independently represent a hydrogen or halogen atom, or a hydroxy group, a phenyl group, —OR 7 , —SR 7 , —NR 7 R 8 , —NHCOR 7 , —CONR 7 R 8 , —CN, —NO 2 , —COOR 7 or CF 3 group, or a strait or branched, substituted or unsubstituted lower alkyl group, wherein R 7 and R 8 each independently represent a hydrogen atom, a straight or branched lower alkyl group, or together form an alicyclic ring; or R 1 and R 2 together form an aromatic or alicyclic ring or a heterocyclic group. n is an integer from 0 to 4; A represents a group selected from —CH 2 —, —CH═CR 9 —, —CR 9 ═CH—, —CR 9 R 10 —, —CO—, —O—, —S—, —S(O)—, —S(O) 2 — and NR 9 , wherein R 9 and R 10 each independently represent a hydrogen atom, a straight or branched lower alkyl group, or together form an alicyclic ring; m is an integer from 0 to 8, provided that when m=0, A is not —CH 2 —; p is an integer from 1 to 2 and the substitution in the azonia bicyclic ring may be in the 2, 3 or 4 position including all possible configurations of the asymmetric carbons; R 4 represents a group of structure: (Formulae II) wherein R 11 represents a hydrogen or halogen atom, a hydroxy group, an alkoxy group, a nitro group, a cyano group, —CO 2 R 12 or —NR 12 R 13 , wherein R 12 and R 13 are identical or different and are selected from hydrogen and straight or branched lower alkyl groups, or a straight or branched, substituted or unsubstituted lower alkyl group; R 5 represents an alkyl group of 1 to 7 carbon atoms, an alkenyl group containing 2 to 7 carbon atoms, or a group of formula (III) wherein q=1 or 2 and R 11 iss a defined above; R 6 represents a hydrogen atom, a hydroxy group, a methyl group or a —CH 2 OH group; and X − represents a pharmaceutically acceptable anion of a mono or polyvalent acid. 1

  化合物公式（I），其中B是苯环，含有一个或多个杂原子的5至10成员杂芳基团或萘基，5,6,7,8-四氢萘基，苯并[1,3]二噁英基或联苯基; R1、R2和R3各自独立地表示氢或卤素原子，或羟基、苯基、—OR7、—SR7、—NR7R8、—NHCOR7、—CONR7R8、—CN、—NO2、—COOR7或CF3基团，或直链或支链、取代或未取代的低级烷基基团，其中R7和R8各自独立地表示氢原子、直链或支链低级烷基基团，或一起形成脂环；或者R1和R2一起形成芳香或脂环或杂环基团。n是从0到4的整数；A表示从—CH2—、—CH═CR9—、—CR9═CH—、—CR9R10—、—CO—、—O—、—S—、—S（O）—、—S（O）2—和NR9中选择的基团，其中R9和R10各自独立地表示氢原子、直链或支链低级烷基基团，或一起形成脂环；m是从0到8的整数，但当m=0时，A不是—CH2—；p是从1到2的整数，且在氮杂双环环中的取代基可以在2、3或4位，包括所有不对称碳的可能构型；R4表示结构式（II）的基团：其中R11表示氢或卤素原子、羟基、烷氧基、硝基、氰基、—CO2R12或—NR12R13，其中R12和R13相同或不同，选自氢和直链或支链低级烷基基团，或直链或支链、取代或未取代的低级烷基基团；R5表示1至7碳原子的烷基基团，含有2至7碳原子的烯基基团，或式（III）中的基团，其中q=1或2，R11如上所述；R6表示氢原子、羟基、甲基或—CH2OH基团；X−表示一价或多价酸的药用可接受的阴离子。
• NOVEL QUINUCLIDINE DERIVATIVES AND MEDICINAL COMPOSITIONS CONTAINING THE SAME
  申请人：PRAT QUINONES Maria

  公开号：US20100234332A1

  公开（公告）日：2010-09-16

  A compound of formula (I), wherein B is a phenyl ring, a 5 to 10 membered heteroaromatic group containing one or more heteroatoms, or a naphthalenyl. 5,6,7,8-tetrahydronaphthalenyl, benzo[1,3]dioxolyl, or biphenyl group; R 1 , R 2 and R 3 each independently represent a hydrogen or halogen atom, or a hydroxy group, a phenyl group, —OR 7 , —SR 7 , —NR 7 R 8 , —NHCOR 7 , —CONR 7 R 8 , —CN, —NO 2 , —COOR 7 or CF 3 group, or a strait or branched, substituted or unsubstituted lower alkyl group, wherein R 7 and R 8 each independently represent a hydrogen atom, a straight or branched lower alkyl group, or together form an alicyclic ring; or R 1 and R 2 together form an aromatic or alicyclic ring or a heterocyclic group. n is an integer from 0 to 4; A represents a group selected from —CH 2 —, —CH═CR 9 —, —CR 9 ═CH—, —CR 9 R 10 —, —CO—, —O—, —S—, —S(O)—, —S(O) 2 — and NR 9 , wherein R 9 and R 10 each independently represent a hydrogen atom, a straight or branched lower alkyl group, or together form an alicyclic ring; m is an integer from 0 to 8, provided that when m=0, A is not —CH 2 —; p is an integer from 1 to 2 and the substitution in the azonia bicyclic ring may be in the 2, 3 or 4 position including all possible configurations of the asymmetric carbons; R 4 represents a group of structure: (Formulae II) wherein R 11 represents a hydrogen or halogen atom, a hydroxy group, an alkoxy group, a nitro group, a cyano group, —CO 2 R 12 or —NR 12 R 13 , wherein R 12 and R 13 are identical or different and are selected from hydrogen and straight or branched lower alkyl groups, or a straight or branched, substituted or unsubstituted lower alkyl group; R 5 represents an alkyl group of 1 to 7 carbon atoms, an alkenyl group containing 2 to 7 carbon atoms, or a group of formula (III) wherein q=1 or 2 and R 11 is a defined above; R 6 represents a hydrogen atom, a hydroxy group, a methyl group or a —CH 2 OH group; and X − represents a pharmaceutically acceptable anion of a mono or polyvalent acid.

  化合物的公式（I），其中B是苯环，含有一个或多个杂原子的5到10个成员的杂芳族基团，或萘基，5,6,7,8-四氢萘基，苯并[1,3]二噁英基或联苯基；R1，R2和R3各自代表氢或卤素原子，或羟基，苯基，-OR7，-SR7，-NR7R8，-NHCOR7，-CONR7R8，-CN，-NO2，-COOR7或CF3基团，或直链或支链，取代或未取代的较低烷基基团，其中R7和R8各自代表氢原子，直链或支链较低烷基基团，或一起形成脂环；或R1和R2一起形成芳香族或脂环或杂环基团。n为0到4的整数；A表示从-CH2，-CH═CR9，-CR9═CH-，-CR9R10，-CO-，-O-，-S-，-S（O）-，-S（O）2-和NR9中选择的基团，其中R9和R10各自代表氢原子，直链或支链较低烷基基团，或一起形成脂环；m为0到8的整数，前提是当m=0时，A不是-CH2-；p为1到2的整数，并且氮杂双环环中的取代基可以在2、3或4位，包括不对称碳的所有可能构型；R4表示结构的基团：（公式II），其中R11表示氢或卤素原子，羟基，烷氧基，硝基，氰基，-CO2R12或-NR12R13，其中R12和R13相同或不同，并选择自氢和直链或支链较低烷基基团，或直链或支链，取代或未取代的较低烷基基团；R5表示1到7个碳原子的烷基基团，含有2到7个碳原子的烯基基团，或公式（III）中的基团，其中q=1或2且R11如上所述；R6表示氢原子，羟基，甲基或-CH2OH基团；X-表示单价或多价酸的药用可接受的阴离子。
• Methods of treating or preventing preterm labor
  申请人：Visco Anthony G.

  公开号：US11179393B2

  公开（公告）日：2021-11-23

  Described herein are methods for treating preterm labor, stopping labor prior to Cesarean delivery, preventing preterm labor, or controlling the timing of parturition by administering a chemical compound, such as a muscarinic receptor antagonist preferably a M, receptor antagonist, or a β-3 adrenergic agonist. Also described are methods for treating preterm labor, stopping labor preparatory to Cesarean delivers', preventing preterm labor, or controlling the timing of parturition by administering an effective amount of transdermal stimulation, posterior tibial nerve stimulation or another form of non-invasive or invasive neuromodulation, unstimulated or stimulated acupuncture, magnetic field therapy, or vibratory stimulation. These methods may be practiced individually, in combination with each other, or in combination with known tocolytic methods or medications.

  本文描述了通过施用化合物，如毒蕈碱受体拮抗剂，优选M受体拮抗剂或β-3肾上腺素能激动剂，治疗早产、停止剖宫产前的分娩、预防早产或控制分娩时间的方法。还描述了通过给予有效量的经皮刺激、胫后神经刺激或另一种形式的非侵入性或侵入性神经调节、非刺激或刺激性针灸、磁场疗法或振动刺激来治疗早产、停止剖宫产前的准备性分娩、预防早产或控制分娩时间的方法。这些方法可以单独使用，也可以相互结合使用，或与已知的溶血方法或药物结合使用。
• METHODS OF TREATING OR PREVENTING PRETERM LABOR
  申请人：Visco, Anthony G.

  公开号：EP3139924A1

  公开（公告）日：2017-03-15
• US7879874B2
  申请人：——

  公开号：US7879874B2

  公开（公告）日：2011-02-01