(6-bromo-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (6-bromo-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid
• 英文别名: 2-(6-Bromo-1,5-dinitro-3-azoniabicyclo[3.3.1]non-6-en-3-yl)acetate
• 化学式: C₁₀H₁₂BrN₃O₆
• mdl: MFCD01820909
• 分子量: 350.126
• InChiKey: LJZUOANBIHOMFH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.7
• 重原子数：
  20
• 可旋转键数：
  2
• 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：

  1-溴-2,4-二硝基苯 、 聚合甲醛 、 聚甘氨酸 在 钾硼氢 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 0.25h， 以36%的产率得到(6-bromo-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid
  参考文献：
  名称：

  3-氮杂双环[3.3.1]壬烷衍生物：IV。3-氮杂双环[3.3.1]壬烷片段的氨基酸合成

  摘要：

  A series of 1.5-dinitro-3-azabicyclo[3.3.1]non-6-enes was prepared by reduction of 1-R-2,4- and 1-R-3,5-dinitrobenzenes with potassium borohydride followed by Mannich reaction with formaldehyde and amino acids. The molecular structure of (6-bromo-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid was studied by X-ray diffraction analysis. The mechanism of decomposition under electron impact was determined for (7-methoxy-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid.

  DOI：

  10.1023/a:1012402523702

文献信息

• ——
  作者：I.V. Shakhkel'、E.G. Nikiforova、Yu.D. Grudtsyn、Yu.M. Atroshchenko、O.Ya. Borbulevich、Yu.A. Efremov、S.S. Gitis、D.N. Moiseev、E.N. Alifanova、P.V. Chudakov、A.Yu. Kovalevskii

  DOI：10.1023/a:1012402523702

  日期：——

  A series of 1.5-dinitro-3-azabicyclo[3.3.1]non-6-enes was prepared by reduction of 1-R-2,4- and 1-R-3,5-dinitrobenzenes with potassium borohydride followed by Mannich reaction with formaldehyde and amino acids. The molecular structure of (6-bromo-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid was studied by X-ray diffraction analysis. The mechanism of decomposition under electron impact was determined for (7-methoxy-1,5-dinitro-3-azabicyclo[3.3.1]non-6-en-3-yl)acetic acid.