N-[3'-(4-bromobenzoyl)-4'-hydroxy-1'-(2-hydroxyphenyl)-6,6-dimethyl-2,4,5'-trioxo-1',4,5,5',6,7-hexahydrospiro[indole-3,2'-pyrrol]-1(2H)-yl]-2-hydroxybenzamide | 1132810-71-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: N-[3'-(4-bromobenzoyl)-4'-hydroxy-1'-(2-hydroxyphenyl)-6,6-dimethyl-2,4,5'-trioxo-1',4,5,5',6,7-hexahydrospiro[indole-3,2'-pyrrol]-1(2H)-yl]-2-hydroxybenzamide
• CAS: 1132810-71-9
• 化学式: C₃₃H₂₆BrN₃O₈
• 分子量: 672.489
• InChiKey: GMHINESXTCRMMR-UHFFFAOYSA-N

物化性质

• 熔点：
  239-240 °C(Solvent: Methanol)
• 密度：
  1.72±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.47
• 重原子数：
  45.0
• 可旋转键数：
  5.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  164.55
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  3-p-bromobenzoyl-2,4-dihydro-1H-pyrrolo[2,1-c][1,4]benzoxazine-1,2,4-trione 、 N'-(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)-2-hydroxybenzohydrazide 以 间二甲苯 为溶剂， 以85%的产率得到N-[3'-(4-bromobenzoyl)-4'-hydroxy-1'-(2-hydroxyphenyl)-6,6-dimethyl-2,4,5'-trioxo-1',4,5,5',6,7-hexahydrospiro[indole-3,2'-pyrrol]-1(2H)-yl]-2-hydroxybenzamide
  参考文献：
  名称：

  Five-membered 2,3-dioxo heterocycles: LX. Reaction of 3-aroyl-1H-pyrrolo[2,1-c][1,4]benzoxazine-1,2,4-triones with cyclic enehydrazino ketones. Crystalline and molecular structure of N-[3′-benzoyl-4′-hydroxy-1′-(2-hydroxyphenyl)-6, 6-dimethyl-2,4,5′-trioxo-1′,4,5,5′,6,7-hexahydrospiro[indole-3,2′-pyrrol]-1(2H)-yl]-3-nitrobenzamide

  摘要：

  3-Aroyl-1H-pyrrolo[2,1-c][1,4]benzoxazine-1,2,4-triones react with N'-(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)benzohydrazides to give the corresponding N-[3'-aroyl-4'-hydroxy-1'-(2-hydroxyphenyl)-6,6-dimethyl-2,4,5'-trioxo-1',4,5,5',6,7-hexahydrospiro[indole-3,2'-pyrrol]-1(2H)-yl]benzamides. The molecular and crystalline structure of one of the products, N-[3'-benzoyl-4'-hydroxy-1'-(2-hydroxyphenyl)-6,6-dimethyl-2,4,5'-trioxo-1',4,5,5',6,7-hexahydrospiro[indole-3,2'-pyrrol]-1(2H)-yl]-3-nitrobenzamide, was determined by X-ray analysis.

  DOI：

  10.1134/s1070428008060092