(1R,2S,2'R,6'S,24a'S)-6'-[(tert-butoxycarbonyl)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 5-(dimethylamino)-1,3-dihydro-2H-isoindole-2-carboxylate | 1051391-29-7

• 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'-[(tert-butoxycarbonyl)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 5-(dimethylamino)-1,3-dihydro-2H-isoindole-2-carboxylate
• 英文别名: [(2'S,5R,8S,10R,14S)-2'-ethenyl-26-fluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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] 5-(dimethylamino)-1,3-dihydroisoindole-2-carboxylate；[(2'S,5R,8S,10R,14S)-2'-ethenyl-26-fluoro-14-[(2-methylpropan-2-yl)oxycarbonylamino]-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] 5-(dimethylamino)-1,3-dihydroisoindole-2-carboxylate
• CAS: 1051391-29-7
• 化学式: C₄₂H₅₆FN₇O₉S
• 分子量: 854.013
• InChiKey: FMBNBBARUVIOTM-KEGAJCIRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.9
• 重原子数：
  60
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  204
• 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。