Ethyl 8-[(4-methoxyphenyl)methyl]-7,10-dioxo-11-phenyl-2,3,4,8,11,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,12-tetraene-5-carboxylate | 1353166-70-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: Ethyl 8-[(4-methoxyphenyl)methyl]-7,10-dioxo-11-phenyl-2,3,4,8,11,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,12-tetraene-5-carboxylate
• 英文别名: ethyl 8-[(4-methoxyphenyl)methyl]-7,10-dioxo-11-phenyl-2,3,4,8,11,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,12-tetraene-5-carboxylate
• CAS: 1353166-70-7
• 化学式: C₂₄H₂₀N₆O₅
• 分子量: 472.46
• InChiKey: TWWAHHYEYZDHFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  35
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  119
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  Ethyl 8-[(4-methoxyphenyl)methyl]-7,10-dioxo-11-phenyl-2,3,4,8,11,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,12-tetraene-5-carboxylate 、 异丁胺 以 甲醇 、 二氯甲烷 为溶剂， 反应 24.0h， 以70%的产率得到N-isobutyl-5-(4-methoxybenzyl)-4,6-dioxo-7-phenyl-4,5,6,7-tetrahydro-[1,2,3]triazolo[1',5':1,6]pyrazino[2,3-d]pyridazine-3-carboxamide
  参考文献：
  名称：

  One-pot synthesis of [1,2,3]triazole-fused pyrazinopyridazindione tricycles by a ‘click and activate’ approach

  摘要：

  Substituted [1,2,3]triazole-fused pyrazinopyridazindione tricycles were synthesized in a four-component, stepwise condensation. The key step in this one-pot process was a thermal [3+2] triazole formation which activated the adjacent position and set the stage for a subsequent tandem nucleophilic aromatic substitution/cyclization sequence. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2011.11.030
• 作为产物：
  描述：

  1-苯基-4,5-二氯-6-哒酮 在 sodium azide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 8.0h， 生成 Ethyl 8-[(4-methoxyphenyl)methyl]-7,10-dioxo-11-phenyl-2,3,4,8,11,12-hexazatricyclo[7.4.0.02,6]trideca-1(9),3,5,12-tetraene-5-carboxylate
  参考文献：
  名称：

  One-pot synthesis of [1,2,3]triazole-fused pyrazinopyridazindione tricycles by a ‘click and activate’ approach

  摘要：

  Substituted [1,2,3]triazole-fused pyrazinopyridazindione tricycles were synthesized in a four-component, stepwise condensation. The key step in this one-pot process was a thermal [3+2] triazole formation which activated the adjacent position and set the stage for a subsequent tandem nucleophilic aromatic substitution/cyclization sequence. (C) 2011 Published by Elsevier Ltd.

  DOI：

  10.1016/j.tetlet.2011.11.030