| 1412423-26-7

• 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
• CAS: 1412423-26-7
• 化学式: C₇₈H₁₀₂N₁₂O₁₄
• 分子量: 1431.74
• InChiKey: KQUPSNVBZJXKIL-BLWMZYLDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.73
• 重原子数：
  104.0
• 可旋转键数：
  28.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.51
• 拓扑面积：
  332.5
• 氢给体数：
  8.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  、 三氟乙酸 以 二氯甲烷 为溶剂， 以83%的产率得到(3S,6S,7R,9aS)-7-[[3-[[2-[[3-[[(3S,6S,7R,9aS)-3-(benzhydrylcarbamoyl)-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-7-yl]methylamino]-3-oxopropyl]amino]-3,4-dioxocyclobuten-1-yl]amino]propanoylamino]methyl]-N-benzhydryl-6-[[(2S)-2-(methylamino)butanoyl]amino]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxamide;2,2,2-trifluoroacetic acid
  参考文献：
  名称：

  Homo- and heterodimeric Smac mimetics/IAP inhibitors as in vivo-active pro-apoptotic agents. Part I: Synthesis

  摘要：

  Novel pro-apoptotic, homo-and heterodimeric Smac mimetics/IAPs inhibitors based on the N-AVPI-like 4-substituted 1-aza-2-oxobicyclo[5.3.0]decane scaffold were prepared from monomeric structures connected through a head-head (8), tail-tail (9) or head-tail (10) linker. The selection of appropriate decorating functions for the scaffolds, and of rigid and flexible linkers connecting them, is described. The synthesis, purification and analytical characterization of each prepared dimer 8-10 is thoroughly described. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.09.020
• 作为产物：
  描述：

  、 方酸二乙酯 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 乙醇 为溶剂， 反应 18.0h， 以63 mg的产率得到
  参考文献：
  名称：

  Homo- and heterodimeric Smac mimetics/IAP inhibitors as in vivo-active pro-apoptotic agents. Part I: Synthesis

  摘要：

  Novel pro-apoptotic, homo-and heterodimeric Smac mimetics/IAPs inhibitors based on the N-AVPI-like 4-substituted 1-aza-2-oxobicyclo[5.3.0]decane scaffold were prepared from monomeric structures connected through a head-head (8), tail-tail (9) or head-tail (10) linker. The selection of appropriate decorating functions for the scaffolds, and of rigid and flexible linkers connecting them, is described. The synthesis, purification and analytical characterization of each prepared dimer 8-10 is thoroughly described. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.09.020