(1R,2S,18'S,22'R,23a'S)-18'-{[(cyclopentyloxy)carbonyl]amino}-6',6'-dioxido-1',4',19'-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,21'H,22'H,23'H,23a'H-spiro[cyclopropane-1,3'-[6]thia[2,5,13,20]tetraaza[12,8]methenopyrrolo[2,1-g][1,2,5,8,15]thiatetraazacyclohenicosin]-22'-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate | 1051391-09-3

• 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,18'S,22'R,23a'S)-18'-{[(cyclopentyloxy)carbonyl]amino}-6',6'-dioxido-1',4',19'-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,21'H,22'H,23'H,23a'H-spiro[cyclopropane-1,3'-[6]thia[2,5,13,20]tetraaza[12,8]methenopyrrolo[2,1-g][1,2,5,8,15]thiatetraazacyclohenicosin]-22'-yl 4-fluoro-1,3-dihydro-2H-isoindole-2-carboxylate
• 英文别名: [(2'S,7S,11R,13S,16R)-7-(cyclopentyloxycarbonylamino)-2'-ethenyl-8,14,17,19,19-pentaoxospiro[19lambda6-thia-2,9,15,18-tetrazatricyclo[19.3.1.09,13]pentacosa-1(24),21(25),22-triene-16,1'-cyclopropane]-11-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate；[(2'S,7S,11R,13S,16R)-7-(cyclopentyloxycarbonylamino)-2'-ethenyl-8,14,17,19,19-pentaoxospiro[19λ6-thia-2,9,15,18-tetrazatricyclo[19.3.1.09,13]pentacosa-1(24),21(25),22-triene-16,1'-cyclopropane]-11-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• CAS: 1051391-09-3
• 化学式: C₃₉H₄₇FN₆O₉S
• 分子量: 794.901
• InChiKey: MYUOVPVECWPGTC-MOCPRFRJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  56
• 可旋转键数：
  6
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.51
• 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。