Heptanoic acid 4-[8-fluoro-5-(4-fluoro-phenyl)-1,3,4,5-tetrahydro-pyrido[4,3-b]indol-2-yl]-1-(4-fluoro-phenyl)-butyl ester; hydrochloride | 62687-98-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: Heptanoic acid 4-[8-fluoro-5-(4-fluoro-phenyl)-1,3,4,5-tetrahydro-pyrido[4,3-b]indol-2-yl]-1-(4-fluoro-phenyl)-butyl ester; hydrochloride
• 英文别名: [4-[8-fluoro-5-(4-fluorophenyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-1-(4-fluorophenyl)butyl] heptanoate;hydrochloride
• CAS: 62687-98-3
• 化学式: C₃₄H₃₇F₃N₂O₂*ClH
• 分子量: 599.136
• InChiKey: QTMUBZYRFMODPY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.86
• 重原子数：
  42
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  34.5
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  8-fluoro-5-(4-fluorophenyl)-2-<4-(fluorophenyl)-4-hydroxy-butyl>-1,2,3,4-tetrahydro-γ-carboline hydrochloride 、 庚酰氯 在 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 2.0h， 生成 Heptanoic acid 4-[8-fluoro-5-(4-fluoro-phenyl)-1,3,4,5-tetrahydro-pyrido[4,3-b]indol-2-yl]-1-(4-fluoro-phenyl)-butyl ester; hydrochloride
  参考文献：
  名称：

  Neuroleptic activity in 5-aryltetrahydro-.gamma.-carbolines

  摘要：

  A series of 5-aryltetrahydro-gamma-carbolines was prepared by a novel N-arylation procedure and tested for neuroleptic activity in a rat antiamphetamine model. The systematic exploration of structural parameters leading to 8-fluoro-5-(4-fluorophenyl)-2-[4-hydroxy-4-(4-fluorophenyl)butyl]-2,3,5-tetrahydro-1H-pyrido[4,3-b]indole (CP-36,584, flutroline), a potent and long-acting neuroleptic compound, is described. These semirigid compounds provide a new, structurally distinct series with which to probe the conformational requirements for potent activity at the dopamine receptor.

  DOI：

  10.1021/jm00180a011