tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate | 1151560-53-0

• 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: tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate
• CAS: 1151560-53-0
• 化学式: C₄₀H₅₇N₅O₇
• 分子量: 719.922
• InChiKey: JPDBMCOEBNVEJN-PIXGQMGXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  52
• 可旋转键数：
  15
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  146
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  二碳酸二叔丁酯 、 tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-(cyanomethyl)-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate 在 Raney nickel (Ni-Raney) catalyst 氢气 作用下， 以 乙醇 为溶剂， 60.0 ℃ 、5.0 MPa 条件下， 以95%的产率得到tert-butyl N-[(2S)-1-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-1-oxobutan-2-yl]-N-methylcarbamate
  参考文献：
  名称：

  [EN] SMAC MIMETIC COMPOUNDS AS APOPTOSIS INDUCERS
  [FR] NOUVEAUX COMPOSÉS MIMÉTIQUES DE SMAC EN TANT QU'INDUCTEURS DE L'APOPTOSE

  摘要：

  公开号：

  WO2009060292A3

文献信息

• SMAC MIMETIC COMPOUNDS AS APOPTOSIS INDUCERS
  申请人：Scolastico Carlo

  公开号：US20100267692A1

  公开（公告）日：2010-10-21

  The present invention relates to compounds conformationally constrained mimetics of Smac with function as inhibitors of Inhibitor of Apoptosis Proteins (IAPs), the invention also relates to the use of these compounds in therapy, wherein the induction of apoptotic cell death is beneficial, especially in the treatment of cancer, alone or in combination with other active ingredients.
• [EN] NEW SMAC MIMETIC COMPOUNDS AS APOPTOSIS INDUCERS<br/>[FR] NOUVEAUX COMPOSÉS MIMÉTIQUES DE SMAC EN TANT QU'INDUCTEURS DE L'APOPTOSE
  申请人：UNIV DEGLI STUDI MILANO

  公开号：WO2009060292A2

  公开（公告）日：2009-05-14

  The present invention relates to compounds conformationally constrained mimetics of Smac with function as inhibitors of Inhibitor of Apoptosis Proteins (IAPs), the invention also relates to the use of these compounds in therapy, wherein the induction of apoptotic cell death is beneficial, especially in the treatment of cancer, alone or in combination with other active ingredients.