methyl 3-[4-(5H-imidazo[1,2-b][2]benzazepin-11-yl)-1-piperazinyl]cyclobutanecarboxylate | 1248592-41-7

• 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: methyl 3-[4-(5H-imidazo[1,2-b][2]benzazepin-11-yl)-1-piperazinyl]cyclobutanecarboxylate
• CAS: 1248592-41-7
• 化学式: C₂₂H₂₆N₄O₂
• 分子量: 378.474
• InChiKey: RZIOTMOWZBAJPX-WGSAOQKQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.31
• 重原子数：
  28.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  50.6
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  methyl 3-[4-(5H-imidazo[1,2-b][2]benzazepin-11-yl)-1-piperazinyl]cyclobutanecarboxylate 在 水 、 potassium hydroxide 作用下， 以 甲醇 为溶剂， 反应 1.0h， 生成 3-[4-(5H-imidazo[1,2-b][2]benzazepin-11-yl)-1-piperazinyl]cyclobutanecarboxylic acid
  参考文献：
  名称：

  Novel imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for the treatment of sleep disorders

  摘要：

  A novel imidazobenzazepine template (5a) with potent dual H-1/5-HT2A antagonist activity was identified. Application of a zwitterionic approach to this poorly selective and poorly developable starting point successfully delivered a class of high quality leads, 3-[4-(3-R-1-2-R-5H-imidazo[1,2-b][2]benzazepin-11-yl)-1-piperazinyl]-2,2-dimethylpropanoic acids (e. g., 9, 19, 20, and 21), characterized by potent and balanced H-1/5-HT2A receptor antagonist activities and good developability profiles. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.029
• 作为产物：
  描述：

  3-[4-(5H-imidazo[1,2-b][2]benzazepin-11-yl)-1-piperazinyl]cyclobutanecarboxylic acid 、 三甲基硅烷化重氮甲烷 以 甲醇 、 正己烷 、 二氯甲烷 为溶剂， 生成 methyl 3-[4-(5H-imidazo[1,2-b][2]benzazepin-11-yl)-1-piperazinyl]cyclobutanecarboxylate 、 methyl 3-[4-(5H-imidazo[1,2-b][2]benzazepin-11-yl)-1-piperazinyl]cyclobutanecarboxylate
  参考文献：
  名称：

  Novel imidazobenzazepine derivatives as dual H1/5-HT2A antagonists for the treatment of sleep disorders

  摘要：

  A novel imidazobenzazepine template (5a) with potent dual H-1/5-HT2A antagonist activity was identified. Application of a zwitterionic approach to this poorly selective and poorly developable starting point successfully delivered a class of high quality leads, 3-[4-(3-R-1-2-R-5H-imidazo[1,2-b][2]benzazepin-11-yl)-1-piperazinyl]-2,2-dimethylpropanoic acids (e. g., 9, 19, 20, and 21), characterized by potent and balanced H-1/5-HT2A receptor antagonist activities and good developability profiles. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.029