| 1188536-06-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 1188536-06-2
• 化学式: C₂₂H₂₈N₂O₃
• 分子量: 368.476
• InChiKey: YQXHLSYKGISFTA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.59
• 重原子数：
  27.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  49.85
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  在 盐酸 作用下， 以 乙酸乙酯 为溶剂， 以83%的产率得到C₁₇H₂₀N₂O*ClH
  参考文献：
  名称：

  Design, synthesis, and biological activities of 1-aryl-1,4-diazepan-2-one derivatives as novel triple reuptake inhibitors

  摘要：

  A novel series of triple reuptake inhibitors were explored by ligand-based drug design. A cyclic structure was designed from cyclopropane derivative 5 using the core structure of reported monoamine reuptake inhibitors, leading to the formation of the 1-aryl-1,4-diazepan-2-one derivative 23j-S. Compound 23j-S was shown to act as a potent TRI with an excellent ADME-Tox profile. Oral administration of 23j-S significantly enhanced norepinephrine, dopamine, and serotonin levels in the mouse prefrontal cortex and showed significant antidepressant-like activity in tail suspension tests in mouse.

  DOI：

  10.1016/j.bmcl.2014.06.046
• 作为产物：
  描述：

  N-叔丁氧羰基-1,3-丙二胺 在 potassium phosphate 、 copper(l) iodide 、 sodium hydride 、 三乙胺 、 S-1,1'-联-2-萘酚 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Design, synthesis, and biological activities of 1-aryl-1,4-diazepan-2-one derivatives as novel triple reuptake inhibitors

  摘要：

  A novel series of triple reuptake inhibitors were explored by ligand-based drug design. A cyclic structure was designed from cyclopropane derivative 5 using the core structure of reported monoamine reuptake inhibitors, leading to the formation of the 1-aryl-1,4-diazepan-2-one derivative 23j-S. Compound 23j-S was shown to act as a potent TRI with an excellent ADME-Tox profile. Oral administration of 23j-S significantly enhanced norepinephrine, dopamine, and serotonin levels in the mouse prefrontal cortex and showed significant antidepressant-like activity in tail suspension tests in mouse.

  DOI：

  10.1016/j.bmcl.2014.06.046