(6aS,7S,10R)-2-chloro-5,6,6a,7,8,9,10,12-octahydro-7,10-methanobenzo[e]pyrido[1,2-a][1,4]diazepine | 756814-72-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: (6aS,7S,10R)-2-chloro-5,6,6a,7,8,9,10,12-octahydro-7,10-methanobenzo[e]pyrido[1,2-a][1,4]diazepine
• CAS: 756814-72-9
• 化学式: C₁₄H₁₇ClN₂
• 分子量: 248.755
• InChiKey: ZRFAWWWRMLIJHI-MRCXROJRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.12
• 重原子数：
  17.0
• 可旋转键数：
  0.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  15.27
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (6aS,7S,10R)-2-chloro-5,6,6a,7,8,9,10,12-octahydro-7,10-methanobenzo[e]pyrido[1,2-a][1,4]diazepine 在 氯化铵 、 三乙胺 、 锌 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 N-[4-[(1R,12S,13S)-6-chloro-2,10-diazatetracyclo[11.2.1.02,12.04,9]hexadeca-4(9),5,7-triene-10-carbonyl]phenyl]-2-(4-methylphenyl)benzamide
  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：

  (1S,3S,4R)-2-((R)-1-苯乙基)-2-氮杂双环[2.2.1]庚-5-烯-3- 在 palladium on activated charcoal lithium aluminium tetrahydride 、 氢气 、 铁粉 、 溶剂黄146 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 生成 (6aS,7S,10R)-2-chloro-5,6,6a,7,8,9,10,12-octahydro-7,10-methanobenzo[e]pyrido[1,2-a][1,4]diazepine
  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