N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-4-pyrazolyl)bicyclo[2.2.1]hept-5-ene-endo,endo-2,3-dicarboxamide | 956496-25-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-4-pyrazolyl)bicyclo[2.2.1]hept-5-ene-endo,endo-2,3-dicarboxamide
• 英文别名: (1S,2R,6S,7R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
• CAS: 956496-25-6
• 化学式: C₂₀H₁₉N₃O₃
• 分子量: 349.389
• InChiKey: QOOKFECIGXERRL-SDSIWUNFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  26
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  60.9
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-4-pyrazolyl)bicyclo[2.2.1]hept-5-ene-endo,endo-2,3-dicarboxamide 在 甲酸 、 双氧水 作用下， 以 水 为溶剂， 以67%的产率得到N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-4-pyrazolyl)-exo-5,6-epoxybicyclo[2.2.1]heptane-endo,endo-2,3-dicarboxamide
  参考文献：
  名称：

  Products of endic anhydride reaction with cyclic amines and their heterocyclization

  摘要：

  Products of reaction between bicyclo[2.2.1]hept-5-ene-eizdo-endo-2,3-dicarboxylic anhydride (endic anhydride) and cyclic amines were obtained. By an example of one of amido acids a conformational analysis was performed and character of hydro-en bonds was studied using quantum-chemical calculations by PM3 procedure. eiido-3-(4-Antipyrylcarbomoyl)-bicyclo[2.2.1]hept-5-ene-endo-2-carboxylic acid with a secondary arnide group was converted into the corresponding carboximide which was epoxidized by performic acid.

  DOI：

  10.1134/s107042800611008x
• 作为产物：
  描述：

  4-氨基安替比林 在 溶剂黄146 作用下， 以 苯 为溶剂， 生成 N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-4-pyrazolyl)bicyclo[2.2.1]hept-5-ene-endo,endo-2,3-dicarboxamide
  参考文献：
  名称：

  Products of endic anhydride reaction with cyclic amines and their heterocyclization

  摘要：

  Products of reaction between bicyclo[2.2.1]hept-5-ene-eizdo-endo-2,3-dicarboxylic anhydride (endic anhydride) and cyclic amines were obtained. By an example of one of amido acids a conformational analysis was performed and character of hydro-en bonds was studied using quantum-chemical calculations by PM3 procedure. eiido-3-(4-Antipyrylcarbomoyl)-bicyclo[2.2.1]hept-5-ene-endo-2-carboxylic acid with a secondary arnide group was converted into the corresponding carboximide which was epoxidized by performic acid.

  DOI：

  10.1134/s107042800611008x