Acetic acid (7R,9aR)-9-propyl-2,7,8,9,9a,10-hexahydro-pyrrolo[3',2':5,6]cyclohepta[1,2,3-cd]indol-7-ylmethyl ester | 210821-14-0

• 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: Acetic acid (7R,9aR)-9-propyl-2,7,8,9,9a,10-hexahydro-pyrrolo[3',2':5,6]cyclohepta[1,2,3-cd]indol-7-ylmethyl ester
• 英文别名: [(4R,7R)-6-propyl-6,11-diazatetracyclo[7.6.1.03,7.012,16]hexadeca-1(16),2,9,12,14-pentaen-4-yl]methyl acetate
• CAS: 210821-14-0
• 化学式: C₂₀H₂₄N₂O₂
• 分子量: 324.423
• InChiKey: HSQZRPZGIHKAOX-VQIMIIECSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  45.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  Acetic acid (7R,9aR)-9-propyl-2,7,8,9,9a,10-hexahydro-pyrrolo[3',2':5,6]cyclohepta[1,2,3-cd]indol-7-ylmethyl ester 在 sodium hydroxide 作用下， 以 甲醇 为溶剂， 生成 ((7R,9aR)-9-Propyl-2,7,8,9,9a,10-hexahydro-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
• 作为产物：
  描述：

  (5R,8R)-6-propyl-8β-acetyloxymethyl-9α-hydroxyergoline 在 吡啶盐酸盐 、 三氯氧磷 作用下， 以 吡啶 为溶剂， 生成 Acetic acid (7R,9aR)-9-propyl-2,7,8,9,9a,10-hexahydro-pyrrolo[3',2':5,6]cyclohepta[1,2,3-cd]indol-7-ylmethyl ester
  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