1,6:3,4-bis(2,4-dioxapentylene)tetrahydro-3a,6a-propanoimidazo[4,5-d]imidazol-2,5(1H,3H)-dione | 1351282-53-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酰胺类
• 英文名称: 1,6:3,4-bis(2,4-dioxapentylene)tetrahydro-3a,6a-propanoimidazo[4,5-d]imidazol-2,5(1H,3H)-dione
• CAS: 1351282-53-5
• 化学式: C₁₃H₁₈N₄O₆
• 分子量: 326.309
• InChiKey: ZBFKIEBNRPFQKZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.12
• 重原子数：
  23.0
• 可旋转键数：
  0.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.85
• 拓扑面积：
  84.02
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  甲酸 、 1,6:3,4-bis(2,4-dioxapentylene)tetrahydro-3a,6a-propanoimidazo[4,5-d]imidazol-2,5(1H,3H)-dione 以 溶剂黄146 为溶剂， 反应 24.0h， 以0.48 g的产率得到1,6:3,4-bis(2-oxapropylene)tetrahydro-3a,6a-propanoimidazo[4,5-d]imidazol-2,5(1H,3H)-dione
  参考文献：
  名称：

  Locating the Cyclopentano Cousins of the Cucurbit[n]uril Family

  摘要：

  The synthesis of the first family of fully substituted cuc-urbit[n]uril is discussed, and the structural features of precursor glycolurils are highlighted in their importance to achieving higher homologues. The members of the family, where n = 5-7, have been fully characterized, and increased binding affinities have been identified for dioxane in CyP(6)Q[6] and adamantyl NH3+ in CyP(7)Q[7]. A higher homologue is indicated but not conclusively identified.

  DOI：

  10.1021/jo2021778
• 作为产物：
  描述：

  cyclopentanoglycoluril 、 聚合甲醛 在 盐酸 作用下， 以 水 为溶剂， 反应 18.0h， 生成 1,6:3,4-bis(2-oxapropylene)tetrahydro-3a,6a-propanoimidazo[4,5-d]imidazol-2,5(1H,3H)-dione 、 1,6:3,4-bis(2,4-dioxapentylene)tetrahydro-3a,6a-propanoimidazo[4,5-d]imidazol-2,5(1H,3H)-dione
  参考文献：
  名称：

  Locating the Cyclopentano Cousins of the Cucurbit[n]uril Family

  摘要：

  The synthesis of the first family of fully substituted cuc-urbit[n]uril is discussed, and the structural features of precursor glycolurils are highlighted in their importance to achieving higher homologues. The members of the family, where n = 5-7, have been fully characterized, and increased binding affinities have been identified for dioxane in CyP(6)Q[6] and adamantyl NH3+ in CyP(7)Q[7]. A higher homologue is indicated but not conclusively identified.

  DOI：

  10.1021/jo2021778