(3aR,4S,6R,6aS)-5-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-1,3-dioxo-2-propyl-6-(1,3-thiazol-2-yl)-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylic acid

• 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: (3aR,4S,6R,6aS)-5-(4-tert-butylbenzoyl)-4-(2-methylpropyl)-1,3-dioxo-2-propyl-6-(1,3-thiazol-2-yl)-6,6a-dihydro-3aH-pyrrolo[3,4-c]pyrrole-4-carboxylic acid
• 化学式: C₂₈H₃₅N₃O₅S
• 分子量: 525.7
• InChiKey: IQWQUPHUGWAASM-MHNCARQASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  37
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  136
• 氢给体数：
  1
• 氢受体数：
  7

文献信息

• Acyl bicyclic derivatives of pyrrol
  申请人：Slater John Martin

  公开号：US20050176801A1

  公开（公告）日：2005-08-11

  The invention relates to anti-viral agents of Formula (I) wherein: R A represents OR 1 , NR 1 R 2 , or R 1 wherein R 1 and R 2 independently represent hydrogen, C 1-6 alkyl, aryl, heteroaryl, arylalkyl or heteroarylalkyl; or R 1 and R 2 together with the nitrogen atom to which they are attached form a 5 or 6 membered saturated cyclic group; R B represents C(O)R 3 wherein R 3 represents aryl or heteroaryl; R C represents C 1-6 alkyl, aryl, heteroaryl or heterocyclyl; R D represents hydrogen and R E represents hydrogen, OR 4 or SR 4 , or R D and R E together with the carbon atom to which they are attached form a carbonyl group or a thiocarbonyl group; when R E is hydrogen, OR 4 or SR 4 , R G and R H are both hydrogen; when R D and R E together with the carbon atom to which they are attached form a carbonyl group or a thiocarbonyl group, R G represents hydrogen and R H represents hydrogen, OR 4 or SR 4 , or R G and R H together with the carbon atom to which they are attached form a carbonyl group or a thiocarbonyl group; R 4 represents hydrogen, C 1-6 alkyl or aryl; when R D and R E together with the carbon atom to which they are attached form a carbonyl group or a thiocarbonyl group, and R G and R H are both hydrogen or R G and R H together with the carbon atom to which they are attached form a carbonyl group or a thiocarbonyl group, then R F represents O, S, NR 5 or CR 6 R 7 , otherwise R F represents CR 6 R 7 ; R 5 represents hydrogen, C 1-6 alkyl, arylalkyl or aryl; R 6 and R 7 independently represent hydrogen, C 1-6 alkyl, arylalkyl or heteroarylalkyl; R J represents hydrogen, C 1-6 alkyl, heterocyclylalkyl, arylalkyl or heteroarylalkyl; and salts, solvates and enantiomers thereof; provided that when R A is OR 1 then R 1 is other than tert-butyl. A process for the preparation of compounds of Formula (I) and methods of using them in HCV treatment are provided.

  本发明涉及式（I）的抗病毒制剂，其中：RA代表OR1，NR1R2或R1，其中R1和R2独立地代表氢，C1-6烷基，芳基，杂芳基，芳基烷基或杂芳基烷基；或者R1和R2与它们连接的氮原子一起形成一个5或6成员饱和环状基团；RB代表C（O）R3，其中R3代表芳基或杂芳基；RC代表C1-6烷基，芳基，杂芳基或杂环基；RD代表氢，RE代表氢，OR4或SR4，或者RD和RE与它们连接的碳原子一起形成一个羰基基团或硫代羰基基团；当RE为氢，OR4或SR4，RG和RH都为氢；当RD和RE与它们连接的碳原子一起形成一个羰基基团或硫代羰基基团时，RG代表氢，RH代表氢，OR4或SR4，或RG和RH与它们连接的碳原子一起形成一个羰基基团或硫代羰基基团；R4代表氢，C1-6烷基或芳基；当RD和RE与它们连接的碳原子一起形成一个羰基基团或硫代羰基基团，并且RG和RH都为氢或RG和RH与它们连接的碳原子一起形成一个羰基基团或硫代羰基基团时，RF代表O，S，NR5或CR6R7，否则RF代表CR6R7；R5代表氢，C1-6烷基，芳基烷基或芳基；R6和R7独立地代表氢，C1-6烷基，芳基烷基或杂芳基烷基；RJ代表氢，C1-6烷基，杂环基烷基，芳基烷基或杂芳基烷基；以及其盐，溶剂合物和对映体；但是当RA为OR1时，R1不是叔丁基。本发明提供了制备式（I）化合物的方法以及在HCV治疗中使用它们的方法。