4-(2',4'-dimethoxyphenyl)-7,7-dimethyl-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinoline

• 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: 4-(2',4'-dimethoxyphenyl)-7,7-dimethyl-2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinoline
• 英文别名: 4-(2,4-dimethoxyphenyl)-7,7-dimethyl-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione；4-(2,4-dimethoxyphenyl)-7,7-dimethyl-3,4,6,8-tetrahydro-1H-quinoline-2,5-dione
• 化学式: C₁₉H₂₃NO₄
• 分子量: 329.396
• InChiKey: TVWQFNYQRQAZSD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  24
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  64.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-氨基-5,5-二甲基-2-环己烯-1-酮 、 2,4-Dimethoxybenzylidenmeldrumsaeure 以66%的产率得到
  参考文献：
  名称：

  LIELBRIEDIS, I. EH.;KAMPARE, R. B.;DUBUR, G. YA., IZV. AN LATVSSR. CEP. XIM.,(1990) N, S. 212-216

  摘要：

  DOI：

文献信息

• A joint experimental and theoretical structural study of novel substituted 2,5-dioxo-1,2,3,4,5,6,7,8-octahydroquinolines
  作者：Margarita Suárez、Estael Ochoa、Yamila Verdecia、Beatriz Pita、Lourdes Morán、Nazario Martín、Margarita Quinteiro、Carlos Seoane、JoséL Soto、Hector Novoa、Norbert Blaton、Oswald M Peters

  DOI：10.1016/s0040-4020(98)01078-3

  日期：1999.1

  A series of substituted 2,5-dioxo-1,2,3,4,5,5,7,8-octahydroquinolines have been synthesised from Meldrum's acid and dimedone in the presence of different aldehydes by following an approach similar to the one developed by Hantzch. The structure of these compounds has been thoroughly studied by X-ray crystallographic analysis and semiempirical (AM1) and ab initio (HF/3-21G) methods, and two favoured conformations are possible. A good agreement is found between the theoretical and experimental values. The most stable conformation (A) in the solid state is also that favoured in solution, according to the proton coupling constant determined from Karplus' and Altona's equations and H-1 NMR spectroscopic experiments. (C) 1998 Elsevier Science Ltd. All rights reserved.