| 618903-32-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• CAS: 618903-32-5
• 化学式: C₂₆H₃₂N₈O₁₄
• 分子量: 680.585
• InChiKey: HXDNQAWLKLNNDD-YOXCBORPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.21
• 重原子数：
  48.0
• 可旋转键数：
  8.0
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  217.86
• 氢给体数：
  0.0
• 氢受体数：
  14.0

反应信息

• 作为反应物：
  描述：

  2,3,7,8-Tetrahydro-benzo<1,2-d;4,5-d'>dipyrazin-1,4,6,9-tetraon 、 在 甲烷磺酸 作用下， 生成 、
  参考文献：
  名称：

  Cucurbit[n]uril Analogues:  Synthetic and Mechanistic Studies

  摘要：

  The synthesis of cucurbit[n]uril analogues (18, 19, (+/-)-20, 33, 34, 35, 36, and 37) is presented. These CB[5], CB[6], and CB[7] analogues all contain bis(phthalhydrazide) walls that are incorporated into the macrocycle. The tailor-made synthesis of these CB[n] analogues proceeds by the condensation of the appropriate bis(electrophile) (4, 7, or 9) with bis(phthalhydrazide) (17), which delivers the CB[6] and CB[7] analogues in good yield, whereas the CB[5] analogue is formed in low yield. To improve the solubility characteristics of the CB[n] analogues for recognition studies in water or organic solution, the CO2Et groups were transformed to CO2H and CO2(CH2)(9)CH3 groups. On the basis of the results of product resubmission experiments, we conclude that these macrocycles are kinetic products. To help rationalize the good yields obtained in the CB [6] and CB [7] analogue macrocyclization reactions, we performed mechanistic studies of model methylene bridged glycoluril dimers, which suggest an intramolecular isomerization during CB[n] analogue formation.

  DOI：

  10.1021/jo051655r
• 作为产物：
  描述：

  聚合甲醛 、 1,5-bis(carboxyethyl)glycoluril 在 对甲苯磺酸 作用下， 以 1,2-二氯乙烷 为溶剂， 反应 2.0h， 以28%的产率得到
  参考文献：
  名称：

  Cucurbit[n]uril Analogues

  摘要：

  Cucurbits come in a variety of sizes, shapes, and colors. We present a building block approach that allows the tailor-made synthesis of CB[5], CB[6], and CB[7] analogues whose sizes, shapes, and colors differ from those of the known CB[n].

  DOI：

  10.1021/ol035468w

文献信息

• Introverted CB[N] Compounds
  申请人：Isaacs Lyle David

  公开号：US20100010215A1

  公开（公告）日：2010-01-14

  Inverted cucurbituril compounds having at least one pair of hydrogen atoms protruding into an internal molecular cavity thereof.
• US8513409B2
  申请人：——

  公开号：US8513409B2

  公开（公告）日：2013-08-20