5,11,17,23-tetraamino-25,27-bis(2-ethoxyethoxy)-26,28-bis(2-(2-(2-(2-(adamantyl-1-oxy)ethoxy)ethoxy)ethoxy)ethoxy)calix[4]arene | 700842-74-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5,11,17,23-tetraamino-25,27-bis(2-ethoxyethoxy)-26,28-bis(2-(2-(2-(2-(adamantyl-1-oxy)ethoxy)ethoxy)ethoxy)ethoxy)calix[4]arene
• CAS: 700842-74-6
• 化学式: C₇₂H₁₀₄N₄O₁₄
• 分子量: 1249.64
• InChiKey: MNTJJDKBWKIYNO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.35
• 重原子数：
  90.0
• 可旋转键数：
  38.0
• 环数：
  13.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  233.3
• 氢给体数：
  4.0
• 氢受体数：
  18.0

反应信息

• 作为反应物：
  描述：

  N,N′-二-Boc-硫脲 、 5,11,17,23-tetraamino-25,27-bis(2-ethoxyethoxy)-26,28-bis(2-(2-(2-(2-(adamantyl-1-oxy)ethoxy)ethoxy)ethoxy)ethoxy)calix[4]arene 在 三乙胺 、 mercury dichloride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 以45%的产率得到5,11,17,23-tetrakis[N',N''-bis(tert-butyloxycarbonyl)guanidyl]-25,27-bis(2-ethoxyethoxy)-26,28-bis(2-(2-(2-(2-(adamantyl-1-oxy)ethoxy)ethoxy)ethoxy)ethoxy)calix[4]arene
  参考文献：
  名称：

  Divalent Binding of a Bis(adamantyl)-Functionalized Calix[4]arene to β-cyclodextrin-based Hosts:  An Experimental and Theoretical Study on Multivalent Binding in Solution and at Self-Assembled Monolayers

  摘要：

  The divalent binding of a bis(adamantyl)-functionalized calix[4]arene (1) to an EDTA-tethered beta-cyclodextrin (CD) dimer (2) in solution (1.2 x 10(7) M-1) was 3 orders of magnitude weaker than the binding constant (similar to10(10) M-1) for the interaction of 1 at CD self-assembled monolayers (SAMS) on gold. This difference in binding is rationalized using a theoretical model, which interprets the divalent binding as two consecutive monovalent binding events, i.e., an intermolecular interaction followed by an intramolecular binding event, the latter of which is associated with an effective concentration term accounting for the close proximity of the two interacting species. The methodology presented in the model is applicable to divalent binding both in solution and at SAMS and indicates that the difference in observed binding constants mainly stems from a difference in effective concentration.

  DOI：

  10.1021/ja0317168
• 作为产物：
  描述：

  5,11,17,23-tetranitro-25,27-bis(2-ethoxyethoxy)-26,28-bis(2-(2-(2-(2-(adamantyl-1-oxy)ethoxy)ethoxy)ethoxy)ethoxy)calix[4]arene 在 palladium on activated charcoal 一水合肼 作用下， 以 四氢呋喃 为溶剂， 生成 5,11,17,23-tetraamino-25,27-bis(2-ethoxyethoxy)-26,28-bis(2-(2-(2-(2-(adamantyl-1-oxy)ethoxy)ethoxy)ethoxy)ethoxy)calix[4]arene
  参考文献：
  名称：

  在分子印刷板上书写分子的图案。

  摘要：

  DOI：

  10.1002/anie.200352767