3-Methyl-1,5-dinitro-3-aza-bicyclo[3.3.1]non-6-ene-7-carboxylic acid

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 3-Methyl-1,5-dinitro-3-aza-bicyclo[3.3.1]non-6-ene-7-carboxylic acid
• 英文别名: 3-methyl-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-ene-7-carboxylate
• 化学式: C₁₀H₁₃N₃O₆
• 分子量: 271.23
• InChiKey: RVLTVEXRDKIJPA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.5
• 重原子数：
  19
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  132
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 甲胺 、 3,5-bis(aci-nitro)-1-cyclohexene-1-carboxylic acid sodium salt 以 phosphate buffer 为溶剂， 生成 3-Methyl-1,5-dinitro-3-aza-bicyclo[3.3.1]non-6-ene-7-carboxylic acid
  参考文献：
  名称：

  六。由3,5-二硝基苯甲酸合成γ-氨基丁酸的杂环类似物

  摘要：

  A series of 7-carboxy-3-R-1,5-dinitro-3-azabicyclol [3.3.1]non-6-enes was synthesized by reduction of 3,5-dinitrobenzoic acid with sodium borohydride followed by Mannich reaction with formaldehyde and primary amines. The mechanism of decomposition under electron impact of the 3-azabicyclo[3.3.1]nonane was established. Enthalpies of formation of compounds synthesized were calculated by semiempirical PM3 method.

  DOI：

  10.1023/a:1026076321929

文献信息

• ——
  作者：I. V. Shahkel'dyan、E. K. Melekhina、Yu. M. Atroshchenko、Yu. A. Efremov、E. N. Alifanova、M. V. Kopyshev、N. A. Troitskii、V. A. Subbotin、M. B. Nikishina

  DOI：10.1023/a:1026076321929

  日期：——

  A series of 7-carboxy-3-R-1,5-dinitro-3-azabicyclol [3.3.1]non-6-enes was synthesized by reduction of 3,5-dinitrobenzoic acid with sodium borohydride followed by Mannich reaction with formaldehyde and primary amines. The mechanism of decomposition under electron impact of the 3-azabicyclo[3.3.1]nonane was established. Enthalpies of formation of compounds synthesized were calculated by semiempirical PM3 method.