| 131067-23-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 131067-23-7
• 化学式: C₁₈H₃₆N₃*3Cl
• 分子量: 400.863
• InChiKey: NPFSGOOPHUSQHF-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -0.69
• 重原子数：
  22.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为反应物：
  描述：

  tetrasodium 25,26,27,28-tetrahydroxycalix[4]arene-5,11,17,23-tetrasulfonate 、 以 重水 为溶剂， 生成
  参考文献：
  名称：

  Ion template effects on the conformation of water-soluble calixarenes

  摘要：

  The template effects of alkali metal ions and organic ammonium ions on the rate of calixarene ring inversion were investigated. In the temperature-dependent H-1 NRM spectra in D2O, the coalescence temperature (T(c)) of p-sulfonatocalix[4]arene (1(4)H) was enhanced up to 17-26-degrees-C in the presence of alkali metal ions and up to 50-65-degrees-C in the presence of ammonium ions from 9-degrees-C in the absence of these ions. The temperature rise, which means the suppression of the ring-inversion rate, was explained as such that these ions have the template effects on the calixarene ring inversion. Organic ammonium ions, in comparison to alkali metal ions, exerted large template effects. In particular, di- and tricationic ammonium ions (e.g., m- and p-N,N'-hexamethylphenylenediammonium ions) were very effective. This is rationalized in terms of the electrostatic bridge occurring on the cavity edge. From plots of H-1 NMR chemical shift versus [1nH]/[guest], the association constants for these template molecules were estimated. The possible relations between the binding mode and the association ability and the mechanisms of ring inversion were discussed.

  DOI：

  10.1021/jo00001a056