1-(3-Methoxyphenylsulfonyl)-1,5,6,7,8,9-hexahydroazepino[4,5-f]indole | 1087197-90-7

• 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-Methoxyphenylsulfonyl)-1,5,6,7,8,9-hexahydroazepino[4,5-f]indole
• 英文别名: 1-(3-methoxyphenyl)sulfonyl-6,7,8,9-tetrahydro-5H-pyrrolo[3,2-h][3]benzazepine
• CAS: 1087197-90-7
• 化学式: C₁₉H₂₀N₂O₃S
• 分子量: 356.445
• InChiKey: XPTXBBCZWWFNRD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  68.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  tert-butyl 1-((3-methoxyphenyl)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-Methoxyphenylsulfonyl)-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

文献信息

• Tricyclic azepine derivatives as selective brain penetrant 5-HT6 receptor antagonists
  作者：Giancarlo Trani、Stuart M. Baddeley、Michael A. Briggs、Tsu T. Chuang、Nigel J. Deeks、Christopher N. Johnson、Abir A. Khazragi、Tania L. Mead、Andrew D. Medhurst、Peter H. Milner、Leann P. Quinn、Alison M. Ray、Dean A. Rivers、Tania O. Stean、Geoffrey Stemp、Brenda K. Trail、David R. Witty

  DOI：10.1016/j.bmcl.2008.08.010

  日期：2008.10

  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.