N-(1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-N'-(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6-endo]dec-8-en-4-ylmethyl)urea

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-(1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-N'-(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6-endo]dec-8-en-4-ylmethyl)urea
• 英文别名: 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]urea
• 化学式: C₂₂H₂₃N₅O₄
• 分子量: 421.456
• InChiKey: YUWNCSZITRAIPC-MDBPOYHNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.37
• 重原子数：
  31.0
• 可旋转键数：
  4.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  105.44
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  4-氨基安替比林 、 bicyclo[2.2.1]hept-2-ene-endo,endo-5,6-dicarboximidoacetic acid azide 以 苯 为溶剂， 反应 2.0h， 以92%的产率得到N-(1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-N'-(3,5-dioxo-4-azatricyclo[5.2.1.0^2,6-endo]dec-8-en-4-ylmethyl)urea
  参考文献：
  名称：

  New derivatives of 2-(3,5-Dioxo-4-azatricyclo[5.2.1.02,6-endo ]dec-8-en-4-yl)acetic acid. Synthesis and reactivity

  摘要：

  New urea, carbamates, and carboxamides of the norbornene series were synthesized on the basis of 4-isocyanatomethyl-4-azatricyclo[5.2.1.0(2,6-endo)]dec-8-ene-3,5-dione, and their behavior in reactions with various electrophiles was studied. The structure of the isolated compounds was confirmed by the IR and H-1 NMR spectra.

  DOI：

  10.1134/s1070428007090072