3-methyl-9-(2-oxopropyl)-1,5-dinitro-7,8-benzo-3-azabicyclo[3.3.1]non-7-en-6-one

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 3-methyl-9-(2-oxopropyl)-1,5-dinitro-7,8-benzo-3-azabicyclo[3.3.1]non-7-en-6-one
• 英文别名: 3-methyl-1,5-dinitro-11-(2-oxopropyl)-2,3,4,5-tetrahydro-1,5-methano-3-benzazocin-6(1H)-one；11-methyl-1,9-dinitro-13-(2-oxopropyl)-11-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-8-one
• 化学式: C₁₆H₁₇N₃O₆
• mdl: MFCD02934520
• 分子量: 347.327
• InChiKey: JLWNIFHVRYGTIT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.7
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  129
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 盐酸甲胺 、 3-(2-oxopropyl)-2,4-bis(aci-nitro)-5,6-benzocyclohex-5-en-1-one disodium salt 在 磷酸 作用下， 以 水 为溶剂， 以46%的产率得到3-methyl-9-(2-oxopropyl)-1,5-dinitro-7,8-benzo-3-azabicyclo[3.3.1]non-7-en-6-one
  参考文献：
  名称：

  Synthesis and Structure of Derivatives of 9-(2-Oxopropyl)-1,5-dinitro-7,8-benzo-3-azabicylo[3.3.1]non-7-en-6-ones

  摘要：

  A number of 3-R-9-(2-oxopropyl)-1,5-dinitro-7,8-benzo-3-azsbicyclo[3.3. I]non-7-en-6-ones was synthesized by Mannich reaction involving Yanovsky adduct of 2,4-dinitronaphthol. It was established by molecular spectroscopy and X-ray diffraction analysis that the piperidine ring in these compounds was in the chair conformation with a diequatorial position of the substituent attached to the heteroatom and 2-oxo-propyl group, and the cyclohexenone fragment was in sofa form. By an example of 3)-methyl-9-(2-oxopropyl)-1,5-dinitro-7,8-benzo-3-azsbicyclo[3.3. I]non-7-en-6-one the dissociative ionization of bicyclononanes under the electron impact was investigated.

  DOI：

  10.1023/b:rujo.0000034948.96349.97

文献信息

• Synthesis and Structure of Derivatives of 9-(2-Oxopropyl)-1,5-dinitro-7,8-benzo-3-azabicylo[3.3.1]non-7-en-6-ones
  作者：I. E. Yakunina、I. V. Shakhkeldyan、Yu. M. Atroshenko、O. Ya. Borbulevich、V. V. Nesterov、M. B. Kopyshev、N. A. Troitskii、Yu. A. Efremov、E. N. Alifanova、V. A. Subbotin

  DOI：10.1023/b:rujo.0000034948.96349.97

  日期：2004.2

  A number of 3-R-9-(2-oxopropyl)-1,5-dinitro-7,8-benzo-3-azsbicyclo[3.3. I]non-7-en-6-ones was synthesized by Mannich reaction involving Yanovsky adduct of 2,4-dinitronaphthol. It was established by molecular spectroscopy and X-ray diffraction analysis that the piperidine ring in these compounds was in the chair conformation with a diequatorial position of the substituent attached to the heteroatom and 2-oxo-propyl group, and the cyclohexenone fragment was in sofa form. By an example of 3)-methyl-9-(2-oxopropyl)-1,5-dinitro-7,8-benzo-3-azsbicyclo[3.3. I]non-7-en-6-one the dissociative ionization of bicyclononanes under the electron impact was investigated.