1-(3-Chlorophenylsulfonyl)-1,5,6,7,8,9-hexahydroazepino[4,5-f]indole | 1087197-85-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 1-(3-Chlorophenylsulfonyl)-1,5,6,7,8,9-hexahydroazepino[4,5-f]indole
• 英文别名: 1-(3-chlorophenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine
• CAS: 1087197-85-0
• 化学式: C₁₈H₁₇ClN₂O₂S
• 分子量: 360.864
• InChiKey: UFAYJVYELGRGFE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  24
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  59.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 1-(3-Chlorophenylsulfonyl)-1,5,6,7,8,9-hexahydroazepino[4,5-f]indole 在 sodium acetate 、 三乙酰氧基硼氢化钠 、 溶剂黄146 作用下， 以 甲醇 为溶剂， 反应 0.17h， 以55%的产率得到1-(3-Chlorophenylsulfonyl)-7-methyl-1,5,6,7,8,9-hexahydroazepino[4,5-f]indole
  参考文献：
  名称：

  Tricyclic azepine derivatives as selective brain penetrant 5-HT6 receptor antagonists

  摘要：

  Starting from a benzazepine sulfonamide 5-HT(6) receptor antagonist lead with limited brain penetration, application of a strategy of conformational constraint and reduction of hydrogen bond donor count led to a novel series of tricyclic derivatives with high 5-HT(6) receptor affinity and excellent brain: blood ratios. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.010
• 作为产物：
  描述：

  tert-butyl 1-((3-chlorophenyl)sulfonyl)-5,6,8,9-tetrahydroazepino[4,5-f]indole-7(1H)-carboxylate 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 1-(3-Chlorophenylsulfonyl)-1,5,6,7,8,9-hexahydroazepino[4,5-f]indole
  参考文献：
  名称：

  Tricyclic azepine derivatives as selective brain penetrant 5-HT6 receptor antagonists

  摘要：

  Starting from a benzazepine sulfonamide 5-HT(6) receptor antagonist lead with limited brain penetration, application of a strategy of conformational constraint and reduction of hydrogen bond donor count led to a novel series of tricyclic derivatives with high 5-HT(6) receptor affinity and excellent brain: blood ratios. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.08.010