| 1019057-62-5

• 分子结构分类: 有机化合物 - 有机杂环化合物
• CAS: 1019057-62-5
• 化学式: C₃₅H₄₀N₂₀O₁₀
• 分子量: 900.831
• InChiKey: HISZKHQGFCIJKJ-JTBCUSDSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.77
• 重原子数：
  65.0
• 可旋转键数：
  0.0
• 环数：
  15.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  235.5
• 氢给体数：
  0.0
• 氢受体数：
  10.0

反应信息

• 作为产物：
  描述：

  聚合甲醛 、 3a-methyl-glycoluril 在 盐酸 作用下， 反应 5.0h， 生成 、
  参考文献：
  名称：

  Synthesis of partially methyl substituted cucurbit[n]urils with 3a-methyl-glycoluril

  摘要：

  Two partially methyl substituted cucurbituril, PMeQ[5] and HMeQ[6], were synthesized from 3a-methyl-glycoluril. They were characterized by H-1 NMR, ES-MS and single crystal X-ray diffraction. Ab initio calculations showed that each isolated methyl substituted cucurbit[n]uril is the most stable form among its all possbile isomers. One of the remarkable properties of these two partially substituted cucurbituril is their high solubility in the commonly used solvents such as water, methanol, and DMSO. (c) 2007 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2007.05.017