tert-butyl N-[(2S)-1-[(2S,4R)-4-[(9-bromo-2-phenyl-8-propyl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: tert-butyl N-[(2S)-1-[(2S,4R)-4-[(9-bromo-2-phenyl-8-propyl-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• 化学式: C₄₅H₅₄BrN₅O₉S
• 分子量: 920.9
• InChiKey: BNNKPEQCDWZUCK-XGJULGQOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.3
• 重原子数：
  61
• 可旋转键数：
  16
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.49
• 拓扑面积：
  195
• 氢给体数：
  3
• 氢受体数：
  10

文献信息

• HCV PROTEASE INHIBITORS
  申请人：Shanghai Tangrun Pharmaceuticals, Co. Ltd

  公开号：EP2740734A1

  公开（公告）日：2014-06-11

  The present invention discloses a compound of general formula (I); A is O, S, CH, NH or NR', when O links with Z3, Z1 is N or CRZ1, Z2 is CRZ2, when Z1 links with O, Z2 is CH, Z3 is C-Ar; Ra, Rb, Rc and Rd independently is H, OH, halogen or -Y1-Rm; A1 is NH or CH2; R1' is alkyl, aryl, cycloalkyl, heterocycloalkyl or heteroaryl; A2 is N, O or linking bond; R1 is hydrogen, or, R1 linking covalently with R3 forms C5-C9 saturated or unsaturated hydrocarbon chain substituted by O or N; R3 is alkyl, cycloalkyl, heterocycloalkyl, alkyl substituted by cycloalky etc; R4 is alkoxy-CO, alkyl-NHCO, (alkyl)2NCO, or formyl substituted by aryl, cycloalkyl, heterocycloalkyl.

  本发明公开了通式（I）的化合物； A是O、S、CH、NH或NR'，当O与Z3连接时，Z1是N或CRZ1，Z2是CRZ2，当Z1与O连接时，Z2是CH，Z3是C-Ar；Ra、Rb、Rc和Rd独立地是H、OH、卤素或-Y1-Rm；A1是NH或CH2；R1'是烷基、芳基、环烷基、杂环烷基或杂芳基；A2是N、O或连接键；R1 是氢，或者，R1 与 R3 共价连接形成被 O 或 N 取代的 C5-C9 饱和或不饱和烃链；R3 是烷基、环烷基、杂环烷基、被环烷基取代的烷基等；R4 是烷氧基-CO、烷基-NHCO、（烷基）2NCO 或被芳基、环烷基、杂环烷基取代的甲酰基。