dodecahydro-1,4:5,8-diethano-9,10-diketo-4a,8a,9a,10a-tetraazaanthracene | 131273-69-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂卓
• 英文名称: dodecahydro-1,4:5,8-diethano-9,10-diketo-4a,8a,9a,10a-tetraazaanthracene
• 英文别名: 2,4,9,11-Tetrazapentacyclo[10.2.2.25,8.02,11.04,9]octadecane-3,10-dione
• CAS: 131273-69-3
• 化学式: C₁₄H₂₀N₄O₂
• 分子量: 276.338
• InChiKey: OIQSAMLAAKEHJA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  20
• 可旋转键数：
  0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  47.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  dodecahydro-1,4:5,8-diethano-9,10-diketo-4a,8a,9a,10a-tetraazaanthracene 在 nitrosyl hexafluorophosphate 作用下， 以 二氯甲烷 、 乙腈 为溶剂， 以88%的产率得到C₁₄H₂₀N₄O₂⁽¹⁺⁾*F₆P^(1-)
  参考文献：
  名称：

  Tetraalkyl-p-urazines and their cation radicals

  摘要：

  X-ray structures for tetramethyl-p-urazine 1 and its dithia derivative 3 show these compounds to exist in significantly twisted boat structures with nearly planar nitrogens. The X-ray structure of the fused bicyloco-[2.2.2]octyl derivative cation radical 4.+ is consistent with a delocalized structure having equivalent N-N bonds and planar nitrogens. ESR and ENDOR data are consistent with delocalized cation radicals in solution. Cyclic voltammetry and cation radical optical absorption data are reported. Differences between the solvent dependence of the optical absorption maximum for 4.+ and for a bisalkoxyurea which is known to have the positive charge localized (5.+) are discussed.

  DOI：

  10.1021/jo00003a027
• 作为产物：
  描述：

  光气 、 2,3-diazabicyclo<2.2.2>octane bishydrochloride 在 吡啶 、 sodium hydroxide 作用下， 生成 7,8-二氮杂双环[2.2.2]辛-7-烯 、 dodecahydro-1,4:5,8-diethano-9,10-diketo-4a,8a,9a,10a-tetraazaanthracene
  参考文献：
  名称：

  Tetraalkyl-p-urazines and their cation radicals

  摘要：

  X-ray structures for tetramethyl-p-urazine 1 and its dithia derivative 3 show these compounds to exist in significantly twisted boat structures with nearly planar nitrogens. The X-ray structure of the fused bicyloco-[2.2.2]octyl derivative cation radical 4.+ is consistent with a delocalized structure having equivalent N-N bonds and planar nitrogens. ESR and ENDOR data are consistent with delocalized cation radicals in solution. Cyclic voltammetry and cation radical optical absorption data are reported. Differences between the solvent dependence of the optical absorption maximum for 4.+ and for a bisalkoxyurea which is known to have the positive charge localized (5.+) are discussed.

  DOI：

  10.1021/jo00003a027

文献信息

• NELSEN, STEPHEN F.;KIM, YAESIL;NEUGEBAUER, FRANZ A.;KRIEGER, CLAUS;SIEGEL+, J. ORG. CHEM., 56,(1991) N, C. 1045-1051
  作者：NELSEN, STEPHEN F.、KIM, YAESIL、NEUGEBAUER, FRANZ A.、KRIEGER, CLAUS、SIEGEL+

  DOI：——

  日期：——