N-1-{4'-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-2,5-diphenyl-1H-pyrrol-1-yl]biphenyl-4-yl}acetamide | 1387558-16-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: N-1-{4'-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-2,5-diphenyl-1H-pyrrol-1-yl]biphenyl-4-yl}acetamide
• CAS: 1387558-16-8
• 化学式: C₃₈H₃₄N₂O₃
• 分子量: 566.7
• InChiKey: LJOZRAKJMJEURB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.09
• 重原子数：
  43.0
• 可旋转键数：
  6.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  71.33
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  溶剂黄146 、 联苯胺 、 2-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,4-diphenylbutane-1,4-dione 反应 0.5h， 以53%的产率得到N-1-{4'-[3-(4,4-dimethyl-2,6-dioxocyclohexyl)-2,5-diphenyl-1H-pyrrol-1-yl]biphenyl-4-yl}acetamide
  参考文献：
  名称：

  Adduct of dimedone and 1,2-dibenzoylethene in reactions with nitrogen binucleophiles

  摘要：

  Dimedone adduct with 1,2-dibenzoylethene in reaction with p-phenylenediamine formed a bispyrrole derivative, and with benzidine and ethylenediamine afforded the corresponding monopyrroles. The reaction of the initial adduct with tryptamine results in a product containing a pyrrole and an indole fragments. Both versions of N-heterocyclization proceed in the reaction with urea yielding derivatives of tetrahydroindole and pyrrole. In the reaction with hydrazine hydrate a substituted pyridazine was obtained as a result of a dimedone molecule elimination from the intermediate cyclization product.

  DOI：

  10.1134/s1070428012050090