(2-Chloro-4-nitro-phenyl)-(3,4,11,11a-tetrahydro-1H,5H-2-thia-4a,10-diaza-dibenzo[a,d]cyclohepten-10-yl)-methanone | 781620-33-5

• 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: (2-Chloro-4-nitro-phenyl)-(3,4,11,11a-tetrahydro-1H,5H-2-thia-4a,10-diaza-dibenzo[a,d]cyclohepten-10-yl)-methanone
• CAS: 781620-33-5
• 化学式: C₁₉H₁₈ClN₃O₃S
• 分子量: 403.889
• InChiKey: UCMZJBKCDRPQNQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.83
• 重原子数：
  27.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  66.69
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (2-Chloro-4-nitro-phenyl)-(3,4,11,11a-tetrahydro-1H,5H-2-thia-4a,10-diaza-dibenzo[a,d]cyclohepten-10-yl)-methanone 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-(1,2,4,4a,5,11-hexahydro-[1,4]thiazino[3,4-c][1,4]benzodiazepine-6-carbonyl)-3-chlorophenyl]-2-phenylbenzamide
  参考文献：
  名称：

  Potent nonpeptide vasopressin receptor antagonists based on oxazino- and thiazinobenzodiazepine templates

  摘要：

  Vasopressin receptor antagonists can elicit ion-sparing diuretic effects (i.e., aquaresis) in vivo by blunting the action of the circulating hypophyseal hormone arginine vasopressin. We have identified two new series of basic tricyclic benzodiazepines, represented by general structure 1, which contain compounds that bind with high affinity to human V-2 receptors. For example, (S)-(+)-8 and 5 are potent and selective V2 receptor antagonists with pronounced aquaretic activity in rats on oral administration. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.083
• 作为产物：
  描述：

  2-氯-4-硝基苯甲酰氯 、 3,4,5,10,11,11a-hexahydro-1H-2-thia-4a,10-diazadibenzo[a,d]cycloheptene 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以90%的产率得到(2-Chloro-4-nitro-phenyl)-(3,4,11,11a-tetrahydro-1H,5H-2-thia-4a,10-diaza-dibenzo[a,d]cyclohepten-10-yl)-methanone
  参考文献：
  名称：

  Potent nonpeptide vasopressin receptor antagonists based on oxazino- and thiazinobenzodiazepine templates

  摘要：

  Vasopressin receptor antagonists can elicit ion-sparing diuretic effects (i.e., aquaresis) in vivo by blunting the action of the circulating hypophyseal hormone arginine vasopressin. We have identified two new series of basic tricyclic benzodiazepines, represented by general structure 1, which contain compounds that bind with high affinity to human V-2 receptors. For example, (S)-(+)-8 and 5 are potent and selective V2 receptor antagonists with pronounced aquaretic activity in rats on oral administration. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.03.083