10-amino-7,11-dicyano-3-ethyl-9-aza-3-azoniaspiro[5,5]undeca-7,10-diene-8-selenolate | 1447544-61-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂螺癸烷衍生物
• 英文名称: 10-amino-7,11-dicyano-3-ethyl-9-aza-3-azoniaspiro[5,5]undeca-7,10-diene-8-selenolate
• 英文别名: 2-amino-1,5-dicyano-9-ethyl-3-aza-9-azoniaspiro[5.5]undeca-1,4-diene-4-selenolate
• CAS: 1447544-61-7
• 化学式: C₁₃H₁₇N₅Se
• 分子量: 322.271
• InChiKey: KXWRKXQIMKAJOJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.02
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  88.87
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 10-amino-7,11-dicyano-3-ethyl-9-aza-3-azoniaspiro[5,5]undeca-7,10-diene-8-selenolate 、 甲胺 以 乙醇 为溶剂， 以30%的产率得到1-ethyl-5',11'-dimethyl-8'-selenoxo-3',5',7',11'-tetraazaspiro[piperidine-4,13'-tricyclo[7.3.1.0^2,7]tridec[2]ene]-1',9'-dicarbonitrile
  参考文献：
  名称：

  Synthesis and aminomethylation of 9-aza-3-azoniaspiro[5,5]undeca-7,10-diene-8-selenolates

  摘要：

  10-Amino-7,11-dicyano-9-aza-3-azoniaspiro[5,5]undeca-7,10-diene-8-selenolates have been obtained by the interaction of N-alkylpiperidin-4-ones with 2 equiv. cyanoselenoacetamide or with malononitrile and cyanoselenoacetamide. Aminomethylation of the obtained compounds proceeded under mild conditions and led to the formation of 8'-selenoxo-3',5',7',11'-tetraazaspiro[piperidine-4,13'-tri-cyclo[7.3.1.0(2,7)]tridec[2]ene]-1',9'-dicarbonitriles. The structure of 1-methyl-5',11'-di(4-methyl-phenyl)-8'-selenoxo-3',5',7',11'-tetraazaspiro[piperidine-4,13'-tricyclo[7.3.1.0(2,7)]tridec[2]ene]-1',9'-di-carbonitrile was determined by X-ray structural analysis.

  DOI：

  10.1007/s10593-013-1270-9
• 作为产物：
  描述：

  N-乙基-4-哌啶酮 、 cyanoselenoacetamide 以 乙醇 为溶剂， 反应 24.0h， 以89%的产率得到10-amino-7,11-dicyano-3-ethyl-9-aza-3-azoniaspiro[5,5]undeca-7,10-diene-8-selenolate
  参考文献：
  名称：

  Synthesis and aminomethylation of 9-aza-3-azoniaspiro[5,5]undeca-7,10-diene-8-selenolates

  摘要：

  10-Amino-7,11-dicyano-9-aza-3-azoniaspiro[5,5]undeca-7,10-diene-8-selenolates have been obtained by the interaction of N-alkylpiperidin-4-ones with 2 equiv. cyanoselenoacetamide or with malononitrile and cyanoselenoacetamide. Aminomethylation of the obtained compounds proceeded under mild conditions and led to the formation of 8'-selenoxo-3',5',7',11'-tetraazaspiro[piperidine-4,13'-tri-cyclo[7.3.1.0(2,7)]tridec[2]ene]-1',9'-dicarbonitriles. The structure of 1-methyl-5',11'-di(4-methyl-phenyl)-8'-selenoxo-3',5',7',11'-tetraazaspiro[piperidine-4,13'-tricyclo[7.3.1.0(2,7)]tridec[2]ene]-1',9'-di-carbonitrile was determined by X-ray structural analysis.

  DOI：

  10.1007/s10593-013-1270-9