2-(4-chlorobenzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one | 1190897-35-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2-(4-chlorobenzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
• 英文别名: 2-[(4-chlorophenyl)methyl]-6,7,8,9-tetrahydro-5H-pyridazino[3,4-d]azepin-3-one
• CAS: 1190897-35-8
• 化学式: C₁₅H₁₆ClN₃O
• 分子量: 289.765
• InChiKey: LWPSLEWEHKQGCG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  44.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  C₂₀H₂₄ClN₃O₃ 在 盐酸 、 水 作用下， 以 1,4-二氧六环 为溶剂， 生成 2-(4-chlorobenzyl)-6,7,8,9-tetrahydro-2H-pyridazino[4,3-d]azepin-3(5H)-one
  参考文献：
  名称：

  Discovery of a novel azepine series of potent and selective 5-HT2C agonists as potential treatments for urinary incontinence

  摘要：

  A range of heterocycle fused azepines were synthesized in order to find a CNS penetrant, selective 5-HT2C agonist for the treatment of incontinence. The pyridazo-azepines such as compound 11 were shown to be potent 5-HT2C agonists and have potential for CNS penetration and good in vitro ADME properties but lacked selectivity against 5-HT2B. Fusing a further heterocycle gave the selective triazolopyrimido-azepines. An example of this series, compound 36, was shown to be potent, selective, metabolically stable in vitro and efficacious in an in vivo model of stress urinary incontinence. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.063