(3S,3aS,6aR)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxo-propyl]-2-[(2S)-2-[[(1S)-1-(cyclopropanecarbonyl)-2-methyl-propyl]carbamoylamino]-3,3-dimethyl-butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide | 864183-40-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 肽模拟物
• 英文名称: (3S,3aS,6aR)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxo-propyl]-2-[(2S)-2-[[(1S)-1-(cyclopropanecarbonyl)-2-methyl-propyl]carbamoylamino]-3,3-dimethyl-butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• 英文别名: (3S,3aS,6aR)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-2-[(2S)-2-[[(2S)-1-cyclopropyl-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• CAS: 864183-40-4
• 化学式: C₃₁H₄₉N₅O₆
• 分子量: 587.76
• InChiKey: IOCDMHYRTJGWNY-UEMMTVRFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  42
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.81
• 拓扑面积：
  168
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  、 (2S)-1-cyclopropyl-2-isocyanato-3-methylbutan-1-one 在 N-甲基吗啉 作用下， 以 二氯甲烷 、 甲苯 为溶剂， 反应 2.0h， 以22%的产率得到(3S,3aS,6aR)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxo-propyl]-2-[(2S)-2-[[(1S)-1-(cyclopropanecarbonyl)-2-methyl-propyl]carbamoylamino]-3,3-dimethyl-butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
  参考文献：
  名称：

  3,4-(cyclopentyl)-fused proline compounds as inhibitors of hepatitis C virus NS3 serine protease

  摘要：

  本发明公开了具有HCV蛋白酶抑制活性的新化合物，以及制备这种化合物的方法。在另一实施方式中，本发明公开了包含这种化合物的药物组合物，以及使用它们治疗与HCV蛋白酶相关的疾病的方法。

  公开号：

  US20050197301A1

文献信息

• 3,4-(CYCLOPENTYL)-FUSED PROLINE COMPOUNDS AS INHIBITORS OF HEPATITIS C VIRUS NS3 SERINE PROTEASE
  申请人：Schering Corporation

  公开号：EP1737821B1

  公开（公告）日：2009-08-05
• US7342041B2
  申请人：——

  公开号：US7342041B2

  公开（公告）日：2008-03-11
• [EN] 3,4-(CYCLOPENTYL)-FUSED PROLINE COMPOUNDS AS INHIBITORS OF HEPATITIS C VIRUS NS3 SERINE PROTEASE<br/>[FR] COMPOSES DE PROLINE FUSIONNES A 3,4-(CYCLOPENTYL) EN TANT QU'INHIBITEURS DE LA PROTEASE SERINE NS3 DU VIRUS DE L'HEPATITE C
  申请人：SCHERING CORP

  公开号：WO2005087730A1

  公开（公告）日：2005-09-22

  The present invention discloses novel compounds according to formula (I) which have HCV protease inhibitory activity as well as methods for preparing such compounds. In another embodiment, the invention discloses pharmaceutical compositions comprising such compounds as well as methods of using them to treat disorders associated with the HCV protease. Wherein: R1 is H, OR8, NR9R10, wherein R8, R9 and R10 can be the same or different, each being independently selected from the group consisting of H, alkyl-, alkenyl-, alkynyl-, aryl-, heteroalkyl-, heteroaryl-, cycloalkyl-, heterocyclyl-, arylalkyl-, and heteroarylalkyl, or alternately R9 and R10 in NR9R10 are connected to each other such that NR9R10 forms a four to eight-membered heterocyclyl, and likewise independently alternately R9 and R10 in CHR9R10 are connected to each other such that CHR9R10 forms a four to eight-membered cycloalkyl; Y represents a group G-R wherein G is NH or O.