N,N-diethyl-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dion-2-acetamide | 1147284-42-1

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N,N-diethyl-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dion-2-acetamide
• CAS: 1147284-42-1
• 化学式: C₁₃H₁₅N₃O₃
• 分子量: 261.28
• InChiKey: UWCKPKFWMGJGJX-UHFFFAOYSA-N

物化性质

• 熔点：
  106-108 °C(Solvent: Isopropanol)
• 沸点：
  434.6±25.0 °C(predicted)
• 密度：
  1.282±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.55
• 重原子数：
  19.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  70.58
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  N,N-diethyl-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dion-2-acetamide 在 sodium isopropylate 、 异丙醇 、 溶剂黄146 作用下， 以 水 、 异丙醇 为溶剂， 反应 0.5h， 以31%的产率得到N,N-diethyl-5,6-dihydro-8-hydroxy-5-oxo-2,6-naphthyridine-7-carboxamide
  参考文献：
  名称：

  Synthesis and spectroscopic properties of novel polyfunctionally substituted 2,6- and 2,7-naphthyridines

  摘要：

  Series of 5,6-dihydro-8-hydroxy-5-oxo-2,6-naphthyridine-7-carboxylic acid derivatives (2,4) and the isomeric 7,8-dihydro-5-hydroxy-8-oxo-2,7-naphthyridine-6-carboxylic acid derivatives (3,5) having potential pharmacological activity were synthesized from 3,4-pyridinedicarboxylic acid derivatives. Spectroscopic data (IR, H-1- and C-13-NMR, MS) are analyzed and support the enol-lactam structure of compounds 2-5 in Solution, solid state and gas phase. Results in the different series (2.6- vs 2,7-naphthyridines and N-unsubstituted lactam vs N-methyl derivatives) are compared. and common and differential features amongst them are indicated. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.01.012
• 作为产物：
  描述：

  3,4-吡啶二酰亚胺 、 alkaline earth salt of/the/ methylsulfuric acid 在 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以65%的产率得到N,N-diethyl-1H-pyrrolo[3,4-c]pyridine-1,3(2H)-dion-2-acetamide
  参考文献：
  名称：

  Synthesis and spectroscopic properties of novel polyfunctionally substituted 2,6- and 2,7-naphthyridines

  摘要：

  Series of 5,6-dihydro-8-hydroxy-5-oxo-2,6-naphthyridine-7-carboxylic acid derivatives (2,4) and the isomeric 7,8-dihydro-5-hydroxy-8-oxo-2,7-naphthyridine-6-carboxylic acid derivatives (3,5) having potential pharmacological activity were synthesized from 3,4-pyridinedicarboxylic acid derivatives. Spectroscopic data (IR, H-1- and C-13-NMR, MS) are analyzed and support the enol-lactam structure of compounds 2-5 in Solution, solid state and gas phase. Results in the different series (2.6- vs 2,7-naphthyridines and N-unsubstituted lactam vs N-methyl derivatives) are compared. and common and differential features amongst them are indicated. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2009.01.012