[(1R,2S,2'R,6'S,24a'S)-6'-{[(cyclopentyloxy)carbonyl]amino}-17'-fluoro-19',19'-dioxido-5',21',24'-trioxo-2-vinyl-1',2',3',5',6',7',8',9',10',11',12',13',14',20',21',23',24',24a'-octadecahydrospiro[cyclopropane-1,22'-pyrrolo[2,1-g][1,2,5,8,18]benzothiatetraazacycloicosin]-2'-yl] 1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylate | 1051389-80-0

• 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: [(1R,2S,2'R,6'S,24a'S)-6'-{[(cyclopentyloxy)carbonyl]amino}-17'-fluoro-19',19'-dioxido-5',21',24'-trioxo-2-vinyl-1',2',3',5',6',7',8',9',10',11',12',13',14',20',21',23',24',24a'-octadecahydrospiro[cyclopropane-1,22'-pyrrolo[2,1-g][1,2,5,8,18]benzothiatetraazacycloicosin]-2'-yl] 1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridine-6-carboxylate
• 英文别名: [(2'S,5R,8S,10R,14S)-14-(cyclopentyloxycarbonylamino)-2'-ethenyl-26-fluoro-2,2,4,7,13-pentaoxospiro[2lambda6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(23),24,26-triene-5,1'-cyclopropane]-10-yl] 1-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate；[(2'S,5R,8S,10R,14S)-14-(cyclopentyloxycarbonylamino)-2'-ethenyl-26-fluoro-2,2,4,7,13-pentaoxospiro[2λ6-thia-3,6,12,22-tetrazatricyclo[21.4.0.08,12]heptacosa-1(23),24,26-triene-5,1'-cyclopropane]-10-yl] 1-methyl-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
• CAS: 1051389-80-0
• 化学式: C₄₀H₅₃FN₈O₉S
• 分子量: 840.973
• InChiKey: NEBOFHJLFDKZRH-FFTSNNMLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  59
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.6
• 拓扑面积：
  219
• 氢给体数：
  4
• 氢受体数：
  12

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。