5-(3,4-Dimethyl-phenyl)-6a-methyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydro-pyrrolo[3,4-c]pyrazole-3-carboxylic acid methyl ester

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 5-(3,4-Dimethyl-phenyl)-6a-methyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydro-pyrrolo[3,4-c]pyrazole-3-carboxylic acid methyl ester
• 英文别名: Methyl 5-(3,4-dimethylphenyl)-6a-methyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate；methyl 5-(3,4-dimethylphenyl)-6a-methyl-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
• 化学式: C₁₆H₁₇N₃O₄
• mdl: MFCD01049399
• 分子量: 315.329
• InChiKey: YBIPHAVVFCMZLI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  88.1
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  5-(3,4-Dimethyl-phenyl)-6a-methyl-4,6-dioxo-1,3a,4,5,6,6a-hexahydro-pyrrolo[3,4-c]pyrazole-3-carboxylic acid methyl ester 在 氯 作用下， 以 氯仿 为溶剂， 120.0 ℃ 、2.67 kPa 条件下， 生成 (1S,5R,6S)-6-Chloro-3-(3,4-dimethyl-phenyl)-1-methyl-2,4-dioxo-3-aza-bicyclo[3.1.0]hexane-6-carboxylic acid methyl ester
  参考文献：
  名称：

  摘要：

  Substituted 2,3,7-triazabicyclo[3.3.0]oct-3-ene-4-carboxylic acid esters react with chlorine and bromine to give the corresponding 4-halo-2,3,7-triazabicyclo[3.3.0]oct-2-ene-4-carboxylates. Heating of the latter to 120 degreesC under reduced pressure leads to elimination of nitrogen molecule and formation of 6-halo-3-azabicyclo[3.1.0]hexane-5-carboxylates.

  DOI：

  10.1023/a:1012354223760

文献信息

• ——
  作者：A. P. Molchanov、A. V. Stepakov、R. R. Kostikov

  DOI：10.1023/a:1012354223760

  日期：——

  Substituted 2,3,7-triazabicyclo[3.3.0]oct-3-ene-4-carboxylic acid esters react with chlorine and bromine to give the corresponding 4-halo-2,3,7-triazabicyclo[3.3.0]oct-2-ene-4-carboxylates. Heating of the latter to 120 degreesC under reduced pressure leads to elimination of nitrogen molecule and formation of 6-halo-3-azabicyclo[3.1.0]hexane-5-carboxylates.