(1R,2S,2'R,6'S,25a'S)-6'-{[(cyclopentyloxy)carbonyl]amino}-20',20'-dioxido-5',22',25'-trioxo-2-vinyl-1',2',3',6',7',8',9',10',11',12',13',14',19',21',22',24',25',25a'-octadecahydro-5'H-spiro[cyclopropane-1,23'-pyrrolo[1,2-k][18,1,11,14,17]benzothiatetraazacyclohenicosin]-2'-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate | 1051391-02-6

• 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,2'R,6'S,25a'S)-6'-{[(cyclopentyloxy)carbonyl]amino}-20',20'-dioxido-5',22',25'-trioxo-2-vinyl-1',2',3',6',7',8',9',10',11',12',13',14',19',21',22',24',25',25a'-octadecahydro-5'H-spiro[cyclopropane-1,23'-pyrrolo[1,2-k][18,1,11,14,17]benzothiatetraazacyclohenicosin]-2'-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-4,7,13,23-tetrazatricyclo[22.4.0.09,13]octacosa-1(28),24,26-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-4,7,13,23-tetrazatricyclo[22.4.0.09,13]octacosa-1(28),24,26-triene-6,1'-cyclopropane]-11-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• CAS: 1051391-02-6
• 化学式: C₄₂H₅₃FN₆O₉S
• 分子量: 836.982
• InChiKey: DLHUHMGWKZPEAS-WFCWCNEASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  59
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.55
• 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。