5,5-dimethyl-8,9-dimethoxy-3-oxo-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-spiro-2'-(4-hydroxy-3-(p-nitrobenzoyl)-5-oxo-1-phenyl-2,5-dihydro-1H-pyrrole) | 1123310-39-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四氢异喹啉
• 英文名称: 5,5-dimethyl-8,9-dimethoxy-3-oxo-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-spiro-2'-(4-hydroxy-3-(p-nitrobenzoyl)-5-oxo-1-phenyl-2,5-dihydro-1H-pyrrole)
• CAS: 1123310-39-3
• 化学式: C₃₂H₂₇N₃O₈
• 分子量: 581.582
• InChiKey: RZLJHNBXGOFRBL-UHFFFAOYSA-N

物化性质

• 熔点：
  234-236 °C (decomp)(Solvent: Ethyl acetate)
• 沸点：
  807.5±65.0 °C(predicted)
• 密度：
  1.49±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.61
• 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：
  0.22
• 拓扑面积：
  139.52
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  1,3,3-trimethyl-6,7-dimethoxy-3,4-dihydroisoquinoline 、 methyl 3-(4-nitrobenzoyl)-4,5-dioxo-1-phenylpyrrole-2-carboxylate 以 苯 为溶剂， 以58%的产率得到5,5-dimethyl-8,9-dimethoxy-3-oxo-2,3,5,6-tetrahydropyrrolo[2,1-a]isoquinoline-2-spiro-2'-(4-hydroxy-3-(p-nitrobenzoyl)-5-oxo-1-phenyl-2,5-dihydro-1H-pyrrole)
  参考文献：
  名称：

  Five-membered 2,3-dioxoheterocycles: LVIII. Reaction of methyl 1-Aryl-3-aroyl-4,5-dioxo-4,5-dihydro-1H-pyrrol-2-carboxylates with substituted 1-methyl-3,4-dihydroisoquinolines. New approach to the synthesis of steroid 13-azaanalogs

  摘要：

  Methyl 1-aryl-3-aroyl-4,5-dioxo-4,5-dihydro-1H-pyrrole-2-carboxylates reacted with substituted 1-methyl-3,4-dihydroisoquinolines with the formation of substituted 3-oxo-2,3,5,6-tetra-hydropyrrolo[2,1-a]-isoquinoline-2-spiro-2'-(1-aryl-3-aroyl-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrroles). A new approach was developed to the synthesis of 13-azagonanes, substituted benzo[f]pyrrolo[2,1-a]isoquinoline-9-spiro-2'-pyrroles.

  DOI：

  10.1134/s1070428008050102