7-Oxo-6-aza-bicyclo[3.2.0]hept-3-ene-6-carboxylic acid ((E)-3-methoxy-acryloyl)-amide | 688038-53-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吖庚因类
• 英文名称: 7-Oxo-6-aza-bicyclo[3.2.0]hept-3-ene-6-carboxylic acid ((E)-3-methoxy-acryloyl)-amide
• 英文别名: N-(3-methoxyprop-2-enoyl)-7-oxo-6-azabicyclo[3.2.0]hept-3-ene-6-carboxamide
• CAS: 688038-53-1
• 化学式: C₁₁H₁₂N₂O₄
• 分子量: 236.227
• InChiKey: TZNKELJFKKUBLH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.17
• 重原子数：
  17.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  75.71
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  7-Oxo-6-aza-bicyclo[3.2.0]hept-3-ene-6-carboxylic acid ((E)-3-methoxy-acryloyl)-amide 在 sodium tetrahydroborate 作用下， 以 甲醇 为溶剂， 反应 0.33h， 以74%的产率得到1-((1S,5R)-5-Hydroxymethyl-cyclopent-2-enyl)-3-((E)-3-methoxy-acryloyl)-urea
  参考文献：
  名称：

  SYNTHESIS AND STRUCTURAL STUDY OF PYRIMIDYL CARBOCYCLIC ANALOGUES OF NUCLEOSIDES BASED ON CYCLOPENTENE RINGS

  摘要：

  A series of 1,2-disubstituted carbonucleoside analogues of pyrimidine and 5-halopyrimidines with the unsaturated carbocycle cyclopentene was synthesized. AIM theory was applied to analyse the conformational and electronic effects of 5-halogenation.

  DOI：

  10.1081/ncn-100002477
• 作为产物：
  描述：

  (1R)-6-氮杂双环[3.2.0]庚-3-烯-7-酮 、 3-methoxyacryloyl isocyanate 以 苯 为溶剂， 反应 3.0h， 以60%的产率得到7-Oxo-6-aza-bicyclo[3.2.0]hept-3-ene-6-carboxylic acid ((E)-3-methoxy-acryloyl)-amide
  参考文献：
  名称：

  SYNTHESIS AND STRUCTURAL STUDY OF PYRIMIDYL CARBOCYCLIC ANALOGUES OF NUCLEOSIDES BASED ON CYCLOPENTENE RINGS

  摘要：

  A series of 1,2-disubstituted carbonucleoside analogues of pyrimidine and 5-halopyrimidines with the unsaturated carbocycle cyclopentene was synthesized. AIM theory was applied to analyse the conformational and electronic effects of 5-halogenation.

  DOI：

  10.1081/ncn-100002477

文献信息

• SYNTHESIS AND STRUCTURAL STUDY OF PYRIMIDYL CARBOCYCLIC ANALOGUES OF NUCLEOSIDES BASED ON CYCLOPENTENE RINGS
  作者：C. Terán、M. J. González Moa、R. Mosquera、L. Santana

  DOI：10.1081/ncn-100002477

  日期：2001.3.31

  A series of 1,2-disubstituted carbonucleoside analogues of pyrimidine and 5-halopyrimidines with the unsaturated carbocycle cyclopentene was synthesized. AIM theory was applied to analyse the conformational and electronic effects of 5-halogenation.