3-methyl 4'-ethyl 2-amino-7,7-dimethyl-2',5-dioxo-1',5'-diphenyl-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-pyrrole]-3,4'-dicarboxylate | 1335103-52-0

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 3-methyl 4'-ethyl 2-amino-7,7-dimethyl-2',5-dioxo-1',5'-diphenyl-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-pyrrole]-3,4'-dicarboxylate
• 英文别名: 3-Methyl 4'-ethyl 2-amino-7,7-dimethyl-2',5-dioxo-1',5'-diphenyl-1',2',5,6,7,8-hexahydrospiro-[chromene-4,3'-pyrrole]-3,4'-dicarboxylate；3-O'-ethyl 3-O-methyl 2-amino-7,7-dimethyl-5,5'-dioxo-1',2'-diphenylspiro[6,8-dihydrochromene-4,4'-pyrrole]-3,3'-dicarboxylate
• CAS: 1335103-52-0
• 化学式: C₃₁H₃₀N₂O₇
• 分子量: 542.588
• InChiKey: SBCJVVDPSMXDON-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  40
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  125
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3-羟基-5,5-二甲基环己-2-烯-1-酮 、 4-ethoxycarbonyl-1,5-diphenyl-1H-pyrrole-2,3-dione 、 氰乙酸甲酯 在 三乙胺 作用下， 以 苯 为溶剂， 反应 2.0h， 以63%的产率得到3-methyl 4'-ethyl 2-amino-7,7-dimethyl-2',5-dioxo-1',5'-diphenyl-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-pyrrole]-3,4'-dicarboxylate
  参考文献：
  名称：

  Five-membered 2,3-dioxoheterocycles: LXXIX. Three-component condensation of 1H-pyrrol-2,3-diones with acetonitriles and dimedone. Crystal and molecular structure of substituted spiro[chromene-4,3′-pyrrole]

  摘要：

  5-Phenyl-4-ethoxycarbonyl-1H-pyrrole-2,3-diones react with acetonitriles and dimedone to form ethyl 2-amino-7,7-dimethyl-2',5-dioxo-5'-phenyl-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-pyrrole]-4'-carboxylates. The crystal and molecular structure of ethyl 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-5'-phenyl-3-cyano-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-pyrrole]-4'-carboxylate was proved by XRD analysis.

  DOI：

  10.1134/s1070428011080082

文献信息

• Five-membered 2,3-dioxoheterocycles: LXXIX. Three-component condensation of 1H-pyrrol-2,3-diones with acetonitriles and dimedone. Crystal and molecular structure of substituted spiro[chromene-4,3′-pyrrole]
  作者：M. V. Dmitriev、P. S. Silaichev、Z. G. Aliev、A. N. Maslivets

  DOI：10.1134/s1070428011080082

  日期：2011.8

  5-Phenyl-4-ethoxycarbonyl-1H-pyrrole-2,3-diones react with acetonitriles and dimedone to form ethyl 2-amino-7,7-dimethyl-2',5-dioxo-5'-phenyl-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-pyrrole]-4'-carboxylates. The crystal and molecular structure of ethyl 2-amino-1'-benzyl-7,7-dimethyl-2',5-dioxo-5'-phenyl-3-cyano-1',2',5,6,7,8-hexahydrospiro[chromene-4,3'-pyrrole]-4'-carboxylate was proved by XRD analysis.