2,2-dimethyl-4,22-dioxa-9,11,15,17-tetraaza-10,16(2,6)-dipyridina-1,3(1,4),13(1,3)-tribenzenacyclodocosaphane-8,12,14,18-tetraone | 112817-59-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 2,2-dimethyl-4,22-dioxa-9,11,15,17-tetraaza-10,16(2,6)-dipyridina-1,3(1,4),13(1,3)-tribenzenacyclodocosaphane-8,12,14,18-tetraone
• CAS: 112817-59-1
• 化学式: C₄₁H₄₀N₆O₆
• 分子量: 712.805
• InChiKey: HGAMBUILLJXELP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.22
• 重原子数：
  53.0
• 可旋转键数：
  0.0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  160.64
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  间苯二甲酰氯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 2,2-dimethyl-4,22-dioxa-9,11,15,17-tetraaza-10,16(2,6)-dipyridina-1,3(1,4),13(1,3)-tribenzenacyclodocosaphane-8,12,14,18-tetraone
  参考文献：
  名称：

  Molecular recognition of biologically interesting substrates: synthesis of an artificial receptor for barbiturates employing six hydrogen bonds

  摘要：

  DOI：

  10.1021/ja00212a065

文献信息

• Hydrogen bonding and molecular recognition: synthetic, complexation, and structural studies on barbiturate binding to an artificial receptor
  作者：Suk Kyu Chang、Donna Van Engen、Erkang Fan、Andrew D. Hamilton

  DOI：10.1021/ja00020a027

  日期：1991.9

  A series of synthetic receptors with strong selectivity for the barbiturate family of drugs has been prepared. The receptor design is based on two 2,6-diaminopyridine groups linked through an isophthalic acid spacer. X-ray crystallographic, H-1 NMR spectroscopic, and substrate binding studies confirm that six hydrogen bonds are formed between the receptor and its substrate. The strongest binding (K(a) almost-equal-to 10(5) M-1) is seen to those substrates containing the complementary barbituric acid core. Systematic deletion of hydrogen-bonding sites from the receptor and substrate allows an assessment of the contribution of individual binding sites to complexation.