Methyl 6-(3,3,3-triphenylpropanoylamino)hexanoate | 1027238-66-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 三苯基化合物
• 英文名称: Methyl 6-(3,3,3-triphenylpropanoylamino)hexanoate
• CAS: 1027238-66-9
• 化学式: C₂₈H₃₁NO₃
• 分子量: 429.559
• InChiKey: HPKLQECFOIOCKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  32
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  55.4
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Methyl 6-(3,3,3-triphenylpropanoylamino)hexanoate 在 sodium hydroxide 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 甲醇 、 氯仿 为溶剂， 生成 tert-butyl (3R)-3-[[6-(3,3,3-triphenylpropanoylamino)hexanoylamino]methyl]piperidine-1-carboxylate
  参考文献：
  名称：

  Cyclohexylmethylpiperidinyltriphenylpropioamide:  A Selective Muscarinic M₃ Antagonist Discriminating against the Other Receptor Subtypes

  摘要：

  To discover a highly selective M-3 antagonist, a combinatorial library was prepared. The library was designed to identify a novel structural class of M-3 antagonists by exploring the spatial arrangement of the pharmacophores in known M-3 antagonists. After the evaluation of 1000 library members, a potent M-3 antagonist, 14a (K-i = 0.31 nM), with novel structural features was identified. Compound 14a showed high selectivity for M3 receptors over the other muscarinic receptor subtypes (M-1/M-3 = 380-fold, M-2/M-3 = 98-fold, M-4/M-3 = 45-fold, M-5/M-3 = 120-fold).

  DOI：

  10.1021/jm010480k
• 作为产物：
  描述：

  methyl 6-((tert-butoxycarbonyl)amino)hexanoate 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 作用下， 以 甲醇 、 氯仿 为溶剂， 生成 Methyl 6-(3,3,3-triphenylpropanoylamino)hexanoate
  参考文献：
  名称：

  Cyclohexylmethylpiperidinyltriphenylpropioamide:  A Selective Muscarinic M₃ Antagonist Discriminating against the Other Receptor Subtypes

  摘要：

  To discover a highly selective M-3 antagonist, a combinatorial library was prepared. The library was designed to identify a novel structural class of M-3 antagonists by exploring the spatial arrangement of the pharmacophores in known M-3 antagonists. After the evaluation of 1000 library members, a potent M-3 antagonist, 14a (K-i = 0.31 nM), with novel structural features was identified. Compound 14a showed high selectivity for M3 receptors over the other muscarinic receptor subtypes (M-1/M-3 = 380-fold, M-2/M-3 = 98-fold, M-4/M-3 = 45-fold, M-5/M-3 = 120-fold).

  DOI：

  10.1021/jm010480k