1,3,5-tris[(1R,3S)-4-azido-1,3-dimethylbutyl]-1,3,5-triazine-2,4,6-trione | 499101-19-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 1,3,5-tris[(1R,3S)-4-azido-1,3-dimethylbutyl]-1,3,5-triazine-2,4,6-trione
• CAS: 499101-19-8
• 化学式: C₂₁H₃₆N₁₂O₃
• 分子量: 504.595
• InChiKey: VEYCLJIXVNOJRC-SJUNHDGSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.86
• 重原子数：
  36.0
• 可旋转键数：
  15.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  212.28
• 氢给体数：
  0.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  1,3,5-tris[(1R,3S)-4-azido-1,3-dimethylbutyl]-1,3,5-triazine-2,4,6-trione 在 三甲基膦 作用下， 以 四氢呋喃 为溶剂， 反应 20.5h， 生成 1,3,5-tris{(1R,3S)-4-[3-(4-butylphenyl)ureido]-1,3-dimethylbutyl}-1,3,5-triazine-2,4,6-trione
  参考文献：
  名称：

  Effect of Conformational Preorganization of a Three-Armed Host on Anion Binding and Selectivity

  摘要：

  A set of three-armed urea-containing anion receptors was prepared. The receptors all have the same binding topology but differ in the level of conformational preorganisation with respect to the arrangement of the side-arms relative to the platform and within the side arms themselves. This is mirrored in a specific increase (x 2.5) in the binding constant for chloride and in a 12-fold increase in the chloride nitrate-selectivity.

  DOI：

  10.1002/1521-3765(20021104)8:21<4946::aid-chem4946>3.0.co;2-v
• 作为产物：
  描述：

  Pentanoic acid, 5-azido-2,4-dimethyl-, methyl ester, (2R,4S)- 在 sodium hydroxide 、 叠氮磷酸二苯酯 、 potassium tert-butylate 、 三乙胺 作用下， 以 四氢呋喃 、 甲醇 、 正戊烷 为溶剂， 反应 72.5h， 生成 1,3,5-tris[(1R,3S)-4-azido-1,3-dimethylbutyl]-1,3,5-triazine-2,4,6-trione
  参考文献：
  名称：

  Effect of Conformational Preorganization of a Three-Armed Host on Anion Binding and Selectivity

  摘要：

  A set of three-armed urea-containing anion receptors was prepared. The receptors all have the same binding topology but differ in the level of conformational preorganisation with respect to the arrangement of the side-arms relative to the platform and within the side arms themselves. This is mirrored in a specific increase (x 2.5) in the binding constant for chloride and in a 12-fold increase in the chloride nitrate-selectivity.

  DOI：

  10.1002/1521-3765(20021104)8:21<4946::aid-chem4946>3.0.co;2-v

文献信息

• A tri-armed sulfonamide host for selective binding of chloride
  作者：Frank Hettche、Reinhard W. Hoffmann

  DOI：10.1039/b206125m

  日期：2003.1.8

  An uncharged host 6 for selective binding of chloride is described. This host features a triazine–trione platform, three short side-arms which are conformationally preorganised relative to the platform, and p-nitrophenylsulfonamide groups for hydrogen-bonding to anions. Host 6 binds chloride with K ≈ 150 000 M−1 in CHCl3 and shows a chloride/nitrate selectivity of 102.

  本文介绍了一种用于选择性结合氯离子的不带电宿主 6。这种宿主具有一个三嗪-三酮平台、三个相对于平台进行构象预组织的短侧臂以及用于与阴离子进行氢键结合的对硝基苯磺酰胺基团。宿主 6 在 CHCl3 中与氯化物结合的 K≈ 150 000 M-1，氯化物/硝酸盐选择性为 102。