(1R,2S,20'S,24'R,25a'S)-20'-{[(cyclopentyloxy)carbonyl]amino}-6',6'-dioxido-1',4',21'-trioxo-2-vinyl-1'H,2'H,4'H,5'H,7'H,13'H,14'H,15'H,16'H,17'H,18'H,19'H,20'H,21'H,23'H,24'H,25'H,25a'H-spiro[cyclopropane-1,3'-[6]thia[2,5,13,22]tetraaza[12,8]methenopyrrolo[2,1-g][1,2,5,8,17]thiatetraazacyclotricosin]-24'-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate | 1051391-03-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: (1R,2S,20'S,24'R,25a'S)-20'-{[(cyclopentyloxy)carbonyl]amino}-6',6'-dioxido-1',4',21'-trioxo-2-vinyl-1'H,2'H,4'H,5'H,7'H,13'H,14'H,15'H,16'H,17'H,18'H,19'H,20'H,21'H,23'H,24'H,25'H,25a'H-spiro[cyclopropane-1,3'-[6]thia[2,5,13,22]tetraaza[12,8]methenopyrrolo[2,1-g][1,2,5,8,17]thiatetraazacyclotricosin]-24'-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate
• 英文别名: [(2'S,6R,9S,11R,15S)-15-(cyclopentyloxycarbonylamino)-2'-ethenyl-3,3,5,8,14-pentaoxospiro[3lambda6-thia-4,7,13,22-tetrazatricyclo[21.3.1.09,13]heptacosa-1(27),23,25-triene-6,1'-cyclopropane]-11-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate；[(2'S,6R,9S,11R,15S)-15-(cyclopentyloxycarbonylamino)-2'-ethenyl-3,3,5,8,14-pentaoxospiro[3λ6-thia-4,7,13,22-tetrazatricyclo[21.3.1.09,13]heptacosa-1(27),23,25-triene-6,1'-cyclopropane]-11-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• CAS: 1051391-03-7
• 化学式: C₄₁H₅₁FN₆O₉S
• 分子量: 822.955
• InChiKey: FKCISXAIPXILQH-MHRVISADSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  58
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  201
• 氢给体数：
  4
• 氢受体数：
  11

文献信息

• Organic Compounds and their uses
  申请人：Britt Shawn D.

  公开号：US20100240638A1

  公开（公告）日：2010-09-23

  The present application describes macrocyclic compounds of formula (I) with NS3 protease inhibitory activity for treating hepatitis C virus infection.

  本申请描述了公式（I）的大环化合物，具有NS3蛋白酶抑制活性，用于治疗丙型肝炎病毒感染。