3-(4-methylphenylsulfonyl)-7-[1-(methylsulfonyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-phenyl-4,5-dihydro-1H-1,3-diazepin-2(3H)-one | 1225465-90-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(4-methylphenylsulfonyl)-7-[1-(methylsulfonyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-phenyl-4,5-dihydro-1H-1,3-diazepin-2(3H)-one
• 英文别名: 3-(4-Methylphenyl)sulfonyl-7-(1-methylsulfonyl-2-oxo-3-phenylimidazolidin-4-yl)-1-phenyl-4,5-dihydro-1,3-diazepin-2-one
• CAS: 1225465-90-6
• 化学式: C₂₈H₂₈N₄O₆S₂
• 分子量: 580.686
• InChiKey: BQBUQXJPEWWWDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  40
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  132
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  N-{4-[1-(methylsulfonyl)aziridin-2-yl]but-3-ynyl}-4-methylphenylsulfonamide 、 异氰酸苯酯 在 四(三苯基膦)钯 作用下， 以 四氢呋喃 为溶剂， 反应 0.42h， 以99%的产率得到3-(4-methylphenylsulfonyl)-7-[1-(methylsulfonyl)-2-oxo-3-phenylimidazolidin-4-yl]-1-phenyl-4,5-dihydro-1H-1,3-diazepin-2(3H)-one
  参考文献：
  名称：

  Construction of Linked Nitrogen Heterocycles by Palladium(0)-Catalyzed Intramolecular Domino Cyclization of 2-Alkynylaziridines Bearing a 2-Aminoethyl Group via Ring Expansion with Isocyanate

  摘要：

  A novel palladium(0)-catalyzed domino cyclization of 2-alkynylaziridines with isocyanates through ring expansion is described. Treatment of N-protected 2-(4-aminobut-1-ynyl)aziridine derivatives With a catalytic amount of Pd(PPh(3))(4) and aryl isocyanates in THF at room temperature affords 4-(4,5-dihydropyrrol-2-yl)imidazolidin-2-one derivatives in good yields. Interestingly, bis-adducts were selectively obtained by use of excess isocyanate (5 equiv) at lower reaction temperature.

  DOI：

  10.1021/jo100462w