2,3,4,5-tetrahydro-10-nitropyrido[1,2-a][1,3]diazepin-7(1H)-one | 1325189-77-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶二氮卓类
• 英文名称: 2,3,4,5-tetrahydro-10-nitropyrido[1,2-a][1,3]diazepin-7(1H)-one
• 英文别名: 10-nitro-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one
• CAS: 1325189-77-2
• 化学式: C₉H₁₁N₃O₃
• 分子量: 209.205
• InChiKey: VILGYIZFJUAYNE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  15
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  78.2
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  四亚甲基二胺 、 丙炔酸甲酯 、 1,1-双(甲硫基)-2-亚硝基乙烯 以 四氢呋喃 为溶剂， 以65%的产率得到2,3,4,5-tetrahydro-10-nitropyrido[1,2-a][1,3]diazepin-7(1H)-one
  参考文献：
  名称：

  Synthesis of 2-Oxopyridine-Fused 1,3-Diazaheterocyclic Compounds via a Three-Component Reaction

  摘要：

  AbstractAn efficient and simple route for the preparation of 2‐oxopyridine‐fused 1,3‐diazaheterocyclic compounds via a three component reaction is described. It involves the reaction between alkylenediamines 1, 1,1‐bis(methylsulfanyl)‐2‐nitroethene, and alkyl prop‐2‐ynoates 2 in refluxing THF (Table). The structures were corroborated by spectroscopic (IR, 1H‐ and 13C‐NMR, and EI‐MS) and elemental analyses. A plausible mechanism for this type of cyclization is proposed (Scheme).

  DOI：

  10.1002/hlca.201000453

文献信息

• Synthesis of 2-Oxopyridine-Fused 1,3-Diazaheterocyclic Compounds via a Three-Component Reaction
  作者：Abdolali Alizadeh、Azadeh Mikaeili、Tahereh Firuzyar、Mahdi Ahmadi

  DOI：10.1002/hlca.201000453

  日期：2011.7

  AbstractAn efficient and simple route for the preparation of 2‐oxopyridine‐fused 1,3‐diazaheterocyclic compounds via a three component reaction is described. It involves the reaction between alkylenediamines 1, 1,1‐bis(methylsulfanyl)‐2‐nitroethene, and alkyl prop‐2‐ynoates 2 in refluxing THF (Table). The structures were corroborated by spectroscopic (IR, 1H‐ and 13C‐NMR, and EI‐MS) and elemental analyses. A plausible mechanism for this type of cyclization is proposed (Scheme).