tert-butyl 1-(pyridin-2-ylsulfonyl)-5,6,8,9-tetrahydroazepino[4,5-f]indole-7(1H)-carboxylate | 1087198-37-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: tert-butyl 1-(pyridin-2-ylsulfonyl)-5,6,8,9-tetrahydroazepino[4,5-f]indole-7(1H)-carboxylate
• CAS: 1087198-37-5
• 化学式: C₂₂H₂₅N₃O₄S
• 分子量: 427.524
• InChiKey: XDTUJYQHTPBQLW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.61
• 重原子数：
  30.0
• 可旋转键数：
  2.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  81.5
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl 1-(pyridin-2-ylsulfonyl)-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 C₁₇H₁₇N₃O₂S
  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：

  吡啶-2-磺酰氯 、 tert-butyl 5,6,8,9-tetrahydroazepino[4,5-f]indole-7(1H)-carboxylate 在 2-叔丁基亚氨基-2-二乙基氨基-1,3-二甲基全氢-1,3,2-二氮杂磷 作用下， 以 二氯甲烷 为溶剂， 生成 tert-butyl 1-(pyridin-2-ylsulfonyl)-5,6,8,9-tetrahydroazepino[4,5-f]indole-7(1H)-carboxylate
  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