| 173034-13-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• CAS: 173034-13-4
• 化学式: C₂₁H₂₀ClN₃O₄
• 分子量: 413.861
• InChiKey: HMXUQBSFMUFXAE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.28
• 重原子数：
  29.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  77.61
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 锌 作用下， 以 乙醇 、 二乙二醇二甲醚 为溶剂， 生成 11-chloro-1,2,3,4,8,9-hexahydro-3,6-dimethylpyrido[4',3':2,3]indolo[1,7-ab][1,5]benzodiazepin-8(9H)-one
  参考文献：
  名称：

  Pictet-Spengler reaction in trifluoroacetic acid. Large scale synthesis of pyridoindolobenzodiazepine as an atypical antipsychotic agent

  摘要：

  Traditional syntheses of benzodiazepines involve a Bischler-Napieralski reaction which is a three step process and gives low overall yields. An attractive alternative is to construct the diazepine ring under Pictet-Spengler conditions. This paper reports the synthesis of a novel pyridoindolo-benzodiazepine as a potent atypical antipsychotic agent. The key step in the synthesis is the ring formation of the diazepine ring in neat trifluoroacetic acid.

  DOI：

  10.1016/0040-4039(95)01812-v
• 作为产物：
  描述：

  N-甲基-4-哌啶酮 在 盐酸 、 sodium hydride 作用下， 生成
  参考文献：
  名称：

  Pictet-Spengler reaction in trifluoroacetic acid. Large scale synthesis of pyridoindolobenzodiazepine as an atypical antipsychotic agent

  摘要：

  Traditional syntheses of benzodiazepines involve a Bischler-Napieralski reaction which is a three step process and gives low overall yields. An attractive alternative is to construct the diazepine ring under Pictet-Spengler conditions. This paper reports the synthesis of a novel pyridoindolo-benzodiazepine as a potent atypical antipsychotic agent. The key step in the synthesis is the ring formation of the diazepine ring in neat trifluoroacetic acid.

  DOI：

  10.1016/0040-4039(95)01812-v