1,6:3,4-bis(2-oxapropylene)tetrahydro-3a,6a-propanoimidazo[4,5-d]imidazol-2,5(1H,3H)-dione | 1134263-15-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: 1,6:3,4-bis(2-oxapropylene)tetrahydro-3a,6a-propanoimidazo[4,5-d]imidazol-2,5(1H,3H)-dione
• 英文别名: 3,9-Dioxa-1,5,7,11-tetrazapentacyclo[9.5.1.05,16.07,12.012,16]heptadecane-6,17-dione
• CAS: 1134263-15-2
• 化学式: C₁₁H₁₄N₄O₄
• 分子量: 266.257
• InChiKey: ZFLVZPKYTIQMMM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  19
• 可旋转键数：
  0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  65.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4,4'-methylenebis(3,5-dimethylpyrazole) 、 1,6:3,4-bis(2-oxapropylene)tetrahydro-3a,6a-propanoimidazo[4,5-d]imidazol-2,5(1H,3H)-dione 在 盐酸 作用下， 以 水 为溶剂， 反应 4.0h， 以20%的产率得到
  参考文献：
  名称：

  Tiara [ n ] uril：带有阳离子壁的基于甘脲的大环宿主

  摘要：

  描述了新的阳离子大环主体分子的合成。这些大环由连接两个吡唑基的甘脲低聚物组成，两个吡唑基形成面对它们的腔的阳离子壁的一部分。为了增加型腔的尺寸，已经制备了许多衍生物，并且每种新产品都已得到充分表征。对Me 10 Tu [3] 2+的p K a s的初步研究和L-谷氨酰胺的相互作用表明，结合具有H键供体基团的阴离子分子的潜力。

  DOI：

  10.1021/acs.joc.8b02913
• 作为产物：
  描述：

  cyclopentanoglycoluril 、 聚合甲醛 在 盐酸 作用下， 以 水 为溶剂， 反应 5.0h， 以40%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：

  Crystal structures of three partially cyclopentano-substituted cucurbit[6]urils

  摘要：

  Three new alkyl-substituted cucurbit[6]urils, symmetrical tetracyclopentano cucurbit[6]uril {TCyPO[6]}, meta-tricyclopentano cucurbit[6]uril {m-TriCyPQ[6]} and meta-dicyclopentano cucurbit[6]uril {m-(CyP)(2)Q[6]}, were synthesized by using the controlled synthesis utilizing the readily available dimer of the unsubstituted glycouril, diether of cyclopentano glycoluril and the unsubstituted glycouril. These partial cyclopentano-substituted cucurbit[6]urils were characterized by single-crystal X-ray diffractions. In the crystal structure of compounds 2{TCyPQ[6]}center dot 57H(2)O (1) and {m-TriCyPQ[6]}center dot 23H(2)O (2), both of Q[6]s formed a molecular capsule included water molecules, and the capsules assembled one-dimensional supramolecular chains through the hydrogen bonding. In the crystal structure of compound 2{m-(CyP)(2)Q[6]}center dot(HV)(2+)center dot 4Cl(-)center dot 2(H3O)(+)center dot 44H(2)O (3), a dumbbell shape host-guest inclusion complex N,N-dihexyl-4,4'-bipyridinium(HV2+) with m-(CyP)(2)Q[6] was formed, the m-(CyP)(2)Q[6] host selectively included the alkyl moiety of the guest through the hydrophobic cavity interaction and the ion-dipole interaction. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2008.10.057

文献信息

• Locating the Cyclopentano Cousins of the Cucurbit[<i>n</i>]uril Family
  作者：Feng Wu、Li-Hui Wu、Xin Xiao、Yun-Qian Zhang、Sai-Feng Xue、Zhu Tao、Anthony I. Day

  DOI：10.1021/jo2021778

  日期：2012.1.6

  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.
• Tiara[<i>n</i>]uril: A Glycoluril-Based Macrocyclic Host with Cationic Walls
  作者：Pradeep Kumar Chandrakumar、Rajni Dhiman、Clifford E. Woodward、Hasti Iranmanesh、Jonathon E. Beves、Anthony I. Day

  DOI：10.1021/acs.joc.8b02913

  日期：2019.4.5

  The synthesis of new cationic macrocyclic host molecules is described. These macrocycles are comprised of glycoluril oligomers linked to two pyrazolium groups, which form part of a cationic wall facing into their cavities. A number of derivatives have been prepared with an objective to increasing the cavity size, and each new product has been fully characterized. Preliminary investigations of pKas

  描述了新的阳离子大环主体分子的合成。这些大环由连接两个吡唑基的甘脲低聚物组成，两个吡唑基形成面对它们的腔的阳离子壁的一部分。为了增加型腔的尺寸，已经制备了许多衍生物，并且每种新产品都已得到充分表征。对Me 10 Tu [3] 2+的p K a s的初步研究和L-谷氨酰胺的相互作用表明，结合具有H键供体基团的阴离子分子的潜力。
• Crystal structures of three partially cyclopentano-substituted cucurbit[6]urils
  作者：Li-Hui Wu、Xin-Long Ni、Feng Wu、Yun-Qian Zhang、Qian-Jiang Zhu、Sai-Feng Xue、Zhu Tao

  DOI：10.1016/j.molstruc.2008.10.057

  日期：2009.2

  Three new alkyl-substituted cucurbit[6]urils, symmetrical tetracyclopentano cucurbit[6]uril TCyPO[6]}, meta-tricyclopentano cucurbit[6]uril m-TriCyPQ[6]} and meta-dicyclopentano cucurbit[6]uril m-(CyP)(2)Q[6]}, were synthesized by using the controlled synthesis utilizing the readily available dimer of the unsubstituted glycouril, diether of cyclopentano glycoluril and the unsubstituted glycouril. These partial cyclopentano-substituted cucurbit[6]urils were characterized by single-crystal X-ray diffractions. In the crystal structure of compounds 2TCyPQ[6]}center dot 57H(2)O (1) and m-TriCyPQ[6]}center dot 23H(2)O (2), both of Q[6]s formed a molecular capsule included water molecules, and the capsules assembled one-dimensional supramolecular chains through the hydrogen bonding. In the crystal structure of compound 2m-(CyP)(2)Q[6]}center dot(HV)(2+)center dot 4Cl(-)center dot 2(H3O)(+)center dot 44H(2)O (3), a dumbbell shape host-guest inclusion complex N,N-dihexyl-4,4'-bipyridinium(HV2+) with m-(CyP)(2)Q[6] was formed, the m-(CyP)(2)Q[6] host selectively included the alkyl moiety of the guest through the hydrophobic cavity interaction and the ion-dipole interaction. (C) 2008 Elsevier B.V. All rights reserved.