(9-methyl-2,6,6a,7,8,9,9a,10-octahydro-pyrrolo[3',2':5,6]cyclohepta[1,2,3-cd]indol-7-yl)-methanol | 61848-72-4

• 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: (9-methyl-2,6,6a,7,8,9,9a,10-octahydro-pyrrolo[3',2':5,6]cyclohepta[1,2,3-cd]indol-7-yl)-methanol
• 英文别名: [(3R,4R,7R)-6-methyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),9,12,14-tetraen-4-yl]methanol
• CAS: 61848-72-4
• 化学式: C₁₆H₂₀N₂O
• 分子量: 256.348
• InChiKey: JPBVMRQVEKPELK-UMVBOHGHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  39.3
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  D-麦角酸甲酯 在 palladium on activated charcoal sodium hydroxide 、 氢气 、 吡啶盐酸盐 、 三氯氧磷 作用下， 以 吡啶 、 甲醇 、 溶剂黄146 为溶剂， 反应 12.0h， 生成 (9-methyl-2,6,6a,7,8,9,9a,10-octahydro-pyrrolo[3',2':5,6]cyclohepta[1,2,3-cd]indol-7-yl)-methanol
  参考文献：
  名称：

  5(10→9)Abeo-ergoline derivatives: Synthesis, 5-HT1A-receptor affinity and selectivity

  摘要：

  The synthesis and the structure-affinity relationship (S.A.F.I.R.) study for the 5-HT1A receptor sites of a novel series of 5(10-->9)abeo-ergoline derivatives are presented. Most derivatives showed moderate to high affinity and selectivity for 5-HT1A receptor sites. The structure-affinity relationship pointed out the role of the substituent at position 8, and the outstanding importance of the reduction of the indole 2,3-double bond for achieving the highest 5-HT1A affinity and selectivity within the compounds presented. (C) Elsevier, Paris.

  DOI：

  10.1016/s0223-5234(98)80062-7

文献信息

• 5(10→9)Abeo-ergoline derivatives: Synthesis, 5-HT1A-receptor affinity and selectivity
  作者：Sergio Mantegani、Luca Baumer、Enzo Brambilla、Carla Caccia、Maria Cioia Fornaretto、Robert Albert McArthur、Mario Varasi

  DOI：10.1016/s0223-5234(98)80062-7

  日期：1998.4

  The synthesis and the structure-affinity relationship (S.A.F.I.R.) study for the 5-HT1A receptor sites of a novel series of 5(10-->9)abeo-ergoline derivatives are presented. Most derivatives showed moderate to high affinity and selectivity for 5-HT1A receptor sites. The structure-affinity relationship pointed out the role of the substituent at position 8, and the outstanding importance of the reduction of the indole 2,3-double bond for achieving the highest 5-HT1A affinity and selectivity within the compounds presented. (C) Elsevier, Paris.