1-(2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-7-sulfonyl)-piperidine-4-carboxylic acid ethyl ester | 927869-79-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 1-(2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-7-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
• 英文别名: Ethyl 1-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)sulfonyl]piperidine-4-carboxylate
• CAS: 927869-79-2
• 化学式: C₁₈H₂₄N₂O₅S
• 分子量: 380.465
• InChiKey: KNUUBRLKHXQMIK-UHFFFAOYSA-N

物化性质

• 密度：
  1.285±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  101
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  1-(2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-7-sulfonyl)-piperidine-4-carboxylic acid ethyl ester 在 sodium hydroxide 作用下， 以 乙醇 为溶剂， 反应 1.0h， 以55%的产率得到1-[(2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-7-yl)sulfonyl]-4-piperidinecarboxylic acid
  参考文献：
  名称：

  Synthesis of 7‐Sulfamoyl‐substituted 2‐Oxo‐2,3,4,5‐tetrahydro‐1H‐benzo[b]azepines

  摘要：

  Sulfochlorination of 2-oxo-2,3,4,5-tetrahydro-1H-benzo[b] azepine led to regioselective formation of the corresponding 7-chlorosulfonyl derivative. Starting from this reagent, a large number of substituted 2-oxo-7-sulfamoyl- 2,3,4,5-tetrahydro-1H-benzo[ b] azepines were obtained. This approach is amenable to combinatorial production of the title compounds, which possess promising therapeutic potential.

  DOI：

  10.1080/00397910600943493
• 作为产物：
  描述：

  1,3,4,5-四氢-2H-1-苯并氮杂卓-2-酮 在 氯磺酸 、 三乙胺 作用下， 以 四氯化碳 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 1-(2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepine-7-sulfonyl)-piperidine-4-carboxylic acid ethyl ester
  参考文献：
  名称：

  Synthesis of 7‐Sulfamoyl‐substituted 2‐Oxo‐2,3,4,5‐tetrahydro‐1H‐benzo[b]azepines

  摘要：

  Sulfochlorination of 2-oxo-2,3,4,5-tetrahydro-1H-benzo[b] azepine led to regioselective formation of the corresponding 7-chlorosulfonyl derivative. Starting from this reagent, a large number of substituted 2-oxo-7-sulfamoyl- 2,3,4,5-tetrahydro-1H-benzo[ b] azepines were obtained. This approach is amenable to combinatorial production of the title compounds, which possess promising therapeutic potential.

  DOI：

  10.1080/00397910600943493