(2-chloro-4-nitrophenyl)(6,6a,7,8,9,10-hexahydro-7,10-ethanobenzo[e]pyrido[1,2-a][1,4]diazepin-5(12H)-yl)methanone | 521970-31-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: (2-chloro-4-nitrophenyl)(6,6a,7,8,9,10-hexahydro-7,10-ethanobenzo[e]pyrido[1,2-a][1,4]diazepin-5(12H)-yl)methanone
• CAS: 521970-31-0
• 化学式: C₂₂H₂₂ClN₃O₃
• 分子量: 411.888
• InChiKey: NBVXRXNPUDIWKW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.65
• 重原子数：
  29.0
• 可旋转键数：
  2.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  66.69
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (2-chloro-4-nitrophenyl)(6,6a,7,8,9,10-hexahydro-7,10-ethanobenzo[e]pyrido[1,2-a][1,4]diazepin-5(12H)-yl)methanone 在 氯化铵 、 锌 作用下， 以 甲醇 为溶剂， 生成 (4-amino-2-chlorophenyl)(6,6a,7,8,9,10-hexahydro-7,10-ethanobenzo[e]pyrido[1,2-a][1,4]diazepin-5(12H)-yl)methanone
  参考文献：
  名称：

  Bridged bicyclic vasopressin receptor antagonists with V2-Selective or dual V1a/V2 activity

  摘要：

  The synthesis and biological testing of a novel series of nonpeptide vasopressin receptor antagonists, containing a bridged bicyclic nucleus, are reported. Variation of substituents (R-1-R-3) in general formula 3, and the configuration of the stereo-center, resulted in potent V-2-selective (e.g., 4) and balanced dual V-1a/V-2 (e.g., 10) compounds. Data from receptor binding, cell-based functional, and in vivo assays are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00649-2
• 作为产物：
  描述：

  ethyl 2-azabicyclo[2.2.2]octane-3-carboxylate 在 lithium aluminium tetrahydride 、 铁粉 、 溶剂黄146 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 (2-chloro-4-nitrophenyl)(6,6a,7,8,9,10-hexahydro-7,10-ethanobenzo[e]pyrido[1,2-a][1,4]diazepin-5(12H)-yl)methanone
  参考文献：
  名称：

  Bridged bicyclic vasopressin receptor antagonists with V2-Selective or dual V1a/V2 activity

  摘要：

  The synthesis and biological testing of a novel series of nonpeptide vasopressin receptor antagonists, containing a bridged bicyclic nucleus, are reported. Variation of substituents (R-1-R-3) in general formula 3, and the configuration of the stereo-center, resulted in potent V-2-selective (e.g., 4) and balanced dual V-1a/V-2 (e.g., 10) compounds. Data from receptor binding, cell-based functional, and in vivo assays are presented. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00649-2