| 1225281-62-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• CAS: 1225281-62-8
• 化学式: C₂₅H₂₃F₅N₂O₃
• 分子量: 494.461
• InChiKey: XCPHAAFLSJOOAT-CCNLRRDASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.71
• 重原子数：
  35.0
• 可旋转键数：
  3.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  60.85
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  、 C.I.酸性橙108 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以60%的产率得到(2Z)-2-(4,4-difluoro-1-{4-[(3S)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzoyl}-1,2,3,4-tetrahydro-5H-1-benzazepin-5-ylidene)-N-(2-hydroxyethyl)acetamide
  参考文献：
  名称：

  Optimization of (4,4-difluoro-1,2,3,4-tetrahydro-5H-1-benzazepine-5-ylidene)acetamide derivatives as arginine vasopressin V2 receptor agonists and discussion of their binding modes

  摘要：

  A series of (4,4-difluoro-1,2,3,4-tetrahydro-5H-1-benzazepine-5-ylidene)acetamide derivatives were optimized to achieve potent agonistic activity, both in vitro and in vivo, for the arginine vasopressin V-2 receptor, resulting in the eventual discovery of compound 1g. Molecular modeling of compound 1g with V-2 receptor was also examined to evaluate the binding mode of this series of compounds. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.10.038
• 作为产物：
  描述：

  methyl (2Z)-2-(4,4-difluoro-1-{4-[(3S)-3-methylpyrrolidin-1-yl]-2-(trifluoromethyl)benzoyl}-1,2,3,4-tetrahydro-5H-1-benzazepin-5-ylidene)acetate 在 水 、 sodium hydroxide 、 盐酸 作用下， 以 甲醇 、 氯仿 、 水 为溶剂， 反应 14.0h， 以93%的产率得到
  参考文献：
  名称：

  Optimization of (4,4-difluoro-1,2,3,4-tetrahydro-5H-1-benzazepine-5-ylidene)acetamide derivatives as arginine vasopressin V2 receptor agonists and discussion of their binding modes

  摘要：

  A series of (4,4-difluoro-1,2,3,4-tetrahydro-5H-1-benzazepine-5-ylidene)acetamide derivatives were optimized to achieve potent agonistic activity, both in vitro and in vivo, for the arginine vasopressin V-2 receptor, resulting in the eventual discovery of compound 1g. Molecular modeling of compound 1g with V-2 receptor was also examined to evaluate the binding mode of this series of compounds. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.10.038