4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.0^2,6]dec-8-ene-3,5-dione | 1084908-46-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.0^2,6]dec-8-ene-3,5-dione
• 英文别名: 4-[2-Hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione, 3；4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• CAS: 1084908-46-2
• 化学式: C₂₂H₂₇N₃O₄
• 分子量: 397.474
• InChiKey: GHDNAOMLMMZWQC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  73.3
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N-苯基哌嗪 、 N-<(2,3-epoxypropyl)oxy>norbornene-2,3-dicarboximide 以 甲醇 、 水 为溶剂， 反应 50.0h， 以65%的产率得到4-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-4-azatricyclo[5.2.1.0^2,6]dec-8-ene-3,5-dione
  参考文献：
  名称：

  Synthesis and pharmacological evaluation of 4-[2-hydroxy-3-(4-phenyl-piperazin-1-yl)-propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

  摘要：

  The synthesis and pharmacological activity of 4-[2-hydroxy-3-(4-phenyl-piperazin-1-yl)-propoxy]-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione is described. The structure of the compound was confirmed by elemental analysis, (1)H nuclear magnetic resonance (NMR), (13)C NMR, mass spectra, and X-ray crystallography. The compound exhibited significant affinity to both 5-HT(1A) and 5-HT(2A) receptors, similarly to aripiprazole, which is an atypical antipsychotic drug.

  DOI：

  10.1007/s00044-008-9094-3

文献信息

• Synthesis and pharmacological evaluation of 4-[2-hydroxy-3-(4-phenyl-piperazin-1-yl)-propoxy]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
  作者：Jerzy Kossakowski、Anna Bielenica、Marta Struga、Anna E. Koziol

  DOI：10.1007/s00044-008-9094-3

  日期：2008.10

  The synthesis and pharmacological activity of 4-[2-hydroxy-3-(4-phenyl-piperazin-1-yl)-propoxy]-4-aza-tricyclo[5.2.1.0(2,6)]dec-8-ene-3,5-dione is described. The structure of the compound was confirmed by elemental analysis, (1)H nuclear magnetic resonance (NMR), (13)C NMR, mass spectra, and X-ray crystallography. The compound exhibited significant affinity to both 5-HT(1A) and 5-HT(2A) receptors, similarly to aripiprazole, which is an atypical antipsychotic drug.