(2S)-N-[(2R)-3-[2-(aminomethyl)-5-chlorophenyl]-2-(3-chlorophenyl)-2-hydroxypropanoyl]-2-methylpyrrolidine-2-carboxamide

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: (2S)-N-[(2R)-3-[2-(aminomethyl)-5-chlorophenyl]-2-(3-chlorophenyl)-2-hydroxypropanoyl]-2-methylpyrrolidine-2-carboxamide
• 化学式: C₂₂H₂₅Cl₂N₃O₃
• 分子量: 450.4
• InChiKey: WCWHBDXECABWAY-FCHUYYIVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  104
• 氢给体数：
  4
• 氢受体数：
  5

文献信息

• [EN] PYRROLIDINE THROMBIN INHIBITORS<br/>[FR] INHIBITEURS DE THROMBINE À BASE DE PYRROLIDINE
  申请人：MERCK SHARP & DOHME

  公开号：WO2014025658A1

  公开（公告）日：2014-02-13

  Compounds of the invention, which may be useful in inhibiting thrombin and associated thrombotic occlusions, have the following structure: (I) or a pharmaceutically acceptable salt thereof, wherein R is a heterocycle or -(CR4R5)1-2NH2, wherein R4 and R5, each time in which they occur, are independently H, C1-6 alkyl, -CH2F, -CHF2, CF3 or -CH2OH; R1 is C1-6 alkyl; R2 is NH2, OH, NHSO2C1-6alkyl, or NHC(O)C1-6alkyl; and R3 is C3-8 carbocycle, aryl, or CR6R7R8, where R6 is hydrogen or CH3, R7 is hydrogen or CH3, and R8 is CH3, aryl, or 5-7-membered heteroaryl, wherein aryl and 5-7-membered heteroaryl, in each instance in which they occur, are independently unsubstituted or mono-, di- tri- or tetra- substituted with halogen, said heteroaryl having 1, 2, 3, or 4 nitrogen atoms.

  本发明的化合物，可以用于抑制凝血酶和相关的血栓闭塞，其结构如下：(I)或其药学上可接受的盐，其中R是杂环或-(CR4R5)1-2NH2，其中R4和R5在每次出现时均独立地是H、C1-6烷基、-CH2F、-CHF2、CF3或-CH2OH；R1为C1-6烷基；R2为NH2、OH、NHSO2C1-6烷基或NHC(O)C1-6烷基；R3为C3-8碳环、芳基或CR6R7R8，其中R6为氢或CH3，R7为氢或 ，R8为 、芳基或5-7元杂环芳基，其中芳基和5-7元杂环芳基在每次出现时均独立地未取代或单取代、双取代、三取代或四取代的卤素，所述的杂环芳基具有1、2、3或4个氮原子。