endo-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-4-pyrazolylcarbamoyl)bicyclo[2.2.1]hept-5-ene-endo-2-carboxylic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: endo-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-4-pyrazolylcarbamoyl)bicyclo[2.2.1]hept-5-ene-endo-2-carboxylic acid
• 英文别名: (1R,2S,3R,4S)-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• 化学式: C₂₀H₂₁N₃O₄
• 分子量: 367.404
• InChiKey: AQNVIXFHOBUMTK-CLWVCHIJSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  90
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  endo-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-4-pyrazolylcarbamoyl)bicyclo[2.2.1]hept-5-ene-endo-2-carboxylic acid 在 溶剂黄146 作用下， 以74%的产率得到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
• 作为产物：
  描述：

  4-氨基安替比林 、 3,6-endomethylene-1,2,3,6-tetrahydrophthalic anhydride 以 苯 为溶剂， 以86%的产率得到endo-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-4-pyrazolylcarbamoyl)bicyclo[2.2.1]hept-5-ene-endo-2-carboxylic acid
  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