dimethyl 4-methyl-3,7,14-triazahexacyclo[14.7.1.02,7.02,15.08,13.020,24]tetracosa-1(23),3,5,8,10,12,14,16,18,20(24),21-undecaene-5,6-dicarboxylate | 164167-62-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: dimethyl 4-methyl-3,7,14-triazahexacyclo[14.7.1.02,7.02,15.08,13.020,24]tetracosa-1(23),3,5,8,10,12,14,16,18,20(24),21-undecaene-5,6-dicarboxylate
• CAS: 164167-62-8
• 化学式: C₂₆H₁₉N₃O₄
• 分子量: 437.455
• InChiKey: GKBHVLFLTAYWFK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.02
• 重原子数：
  33.0
• 可旋转键数：
  2.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  80.56
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  dimethyl 4-methyl-3,7,14-triazahexacyclo[14.7.1.02,7.02,15.08,13.020,24]tetracosa-1(23),3,5,8,10,12,14,16,18,20(24),21-undecaene-5,6-dicarboxylate 、 反丁烯二腈 以 xylene 为溶剂， 反应 31.0h， 以27%的产率得到dimethyl 4-(2,3-dicyanopropyl)-3,7,14-triazahexacyclo[14.7.1.02,7.02,15.08,13.020,24]tetracosa-1(23),3,5,8,10,12,14,16,18,20(24),21-undecaene-5,6-dicarboxylate
  参考文献：
  名称：

  Cycloaddition Reactions of 7-Substituted Acenaphtho[1,2-d]pyrazolo[1,2-a]benzotriazoles with Dimethyl Acetylenedicarboxylate

  摘要：

  The reactions of the title 7-phenyl- and 7-methylacenaphthopyrazolobenzotriazoles (triazapentalenes) with dimethyl acetylenedicarboxylate gave a mixture of the corresponding initial azomethine imidic cycloadduct and its isomeric pyrazinopyrimidine, whose yields greatly depended on the reaction conditions. Structures of both the initial and isomeric products were determined by X-ray crystallographic analyses. The initial cycloadduct readily isomerized to the pyrazinopyrimidine. It has been found that the methyl-substituted pyrazinopyrimidine underwent the Micheal-type addition reaction.

  DOI：

  10.3987/com-94-6923
• 作为产物：
  描述：

  7-methyl-5,7-dehydro-5H,7H-benzoacenaphtho<1,2-e>-1,3a,6a-triazapentalene 以 氯仿 、 苯 为溶剂， 反应 26.0h， 生成 dimethyl 4-methyl-3,7,14-triazahexacyclo[14.7.1.02,7.02,15.08,13.020,24]tetracosa-1(23),3,5,8,10,12,14,16,18,20(24),21-undecaene-5,6-dicarboxylate
  参考文献：
  名称：

  Cycloaddition Reactions of 7-Substituted Acenaphtho[1,2-d]pyrazolo[1,2-a]benzotriazoles with Dimethyl Acetylenedicarboxylate

  摘要：

  The reactions of the title 7-phenyl- and 7-methylacenaphthopyrazolobenzotriazoles (triazapentalenes) with dimethyl acetylenedicarboxylate gave a mixture of the corresponding initial azomethine imidic cycloadduct and its isomeric pyrazinopyrimidine, whose yields greatly depended on the reaction conditions. Structures of both the initial and isomeric products were determined by X-ray crystallographic analyses. The initial cycloadduct readily isomerized to the pyrazinopyrimidine. It has been found that the methyl-substituted pyrazinopyrimidine underwent the Micheal-type addition reaction.

  DOI：

  10.3987/com-94-6923