N,N-diethyl-2,6,6-trimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

• 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,N-diethyl-2,6,6-trimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
• 英文别名: N,N-diethyl-2,6,6-trimethyl-4-(3-nitrophenyl)-5-oxo-1,4,7,8-tetrahydroquinoline-3-carboxamide
• 化学式: C₂₃H₂₉N₃O₄
• 分子量: 411.501
• InChiKey: ABVAUKDGABQLOG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  95.2
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4,4-二甲基-1,3-环己二酮 、 间硝基苯甲醛 、 N,N-二乙基乙酰乙酰胺 在 乙酸铵 作用下， 以 甲醇 为溶剂， 反应 8.0h， 生成 N,N-diethyl-2,6,6-trimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
  参考文献：
  名称：

  N,N-Diethyl-2,6,6-trimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide

  摘要：

  The title compound, C23H29N3O4, has potential calcium modulatory properties. The conformation of the 1,4-dihydropyridine ring is unusual in that it is planar, instead of the usual shallow boat. The 3-nitrophenyl substituent is in the synperiplanar orientation with respect to the dihydropyridine ring plane. The oxocyclohexene ring has a distorted envelope conformation, with the out-of-plane atom being disordered on opposite sides of the ring plane. The molecules are linked into chains by intermolecular hydrogen bonds.

  DOI：

  10.1107/s0108270102010314

文献信息

• <i>N</i>,<i>N</i>-Diethyl-2,6,6-trimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxamide
  作者：Anthony Linden、Cihat Şafak、Emrah Kismetlı

  DOI：10.1107/s0108270102010314

  日期：2002.7.15

  The title compound, C23H29N3O4, has potential calcium modulatory properties. The conformation of the 1,4-dihydropyridine ring is unusual in that it is planar, instead of the usual shallow boat. The 3-nitrophenyl substituent is in the synperiplanar orientation with respect to the dihydropyridine ring plane. The oxocyclohexene ring has a distorted envelope conformation, with the out-of-plane atom being disordered on opposite sides of the ring plane. The molecules are linked into chains by intermolecular hydrogen bonds.
• Kismetli, Emrah; Safak, Cihat; Erol, Kevser, Arzneimittel-Forschung/Drug Research, 2004, vol. 54, # 7, p. 371 - 375
  作者：Kismetli, Emrah、Safak, Cihat、Erol, Kevser、Sirmaguel, Basar、Linden, Anthony

  DOI：——

  日期：——