tetramethyl 4,4',4'',4'''-(((12,32,52,72-tetrahydroxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetrayl)tetrakis(azanediyl))tetrakis(methylene))tetrabenzoate | 1231180-34-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: tetramethyl 4,4',4'',4'''-(((12,32,52,72-tetrahydroxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetrayl)tetrakis(azanediyl))tetrakis(methylene))tetrabenzoate
• CAS: 1231180-34-9
• 化学式: C₆₄H₆₀N₄O₁₂
• 分子量: 1077.2
• InChiKey: OSZBMUHCUWKBCE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.78
• 重原子数：
  80.0
• 可旋转键数：
  16.0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  234.24
• 氢给体数：
  8.0
• 氢受体数：
  16.0

反应信息

• 作为反应物：
  描述：

  4-溴甲基苯甲酸甲酯 、 tetramethyl 4,4',4'',4'''-(((12,32,52,72-tetrahydroxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetrayl)tetrakis(azanediyl))tetrakis(methylene))tetrabenzoate 在 吡啶 作用下， 以 乙腈 为溶剂， 反应 7.0h， 以88.5%的产率得到Methyl 4-[[(4-methoxycarbonylphenyl)methyl-[11,17,23-tris[bis[(4-methoxycarbonylphenyl)methyl]amino]-25,26,27,28-tetrahydroxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]amino]methyl]benzoate
  参考文献：
  名称：

  Aminocalix[4]arene: the effect of pH on the dynamics of gate and portals on the hydrophobic cavity

  摘要：

  The pH of a solution shows a significant effect on the dynamics of the gate (formed by eight benzylic functions) and portal on the hydrophobic cavity of receptor. At pH 5.8 the gate closes and prohibits the entry of anionic guests. However, at pH 7.3 the gate opens and allows the entry of anionic guests into the hydrophobic cavity. It is the first time that anionic receptor efficiently recognizes anionic guests. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.09.067
• 作为产物：
  描述：

  在 硼烷四氢呋喃络合物 、 对甲苯磺酸 作用下， 以 四氢呋喃 为溶剂， 以96.23%的产率得到tetramethyl 4,4',4'',4'''-(((12,32,52,72-tetrahydroxy-1,3,5,7(1,3)-tetrabenzenacyclooctaphane-15,35,55,75-tetrayl)tetrakis(azanediyl))tetrakis(methylene))tetrabenzoate
  参考文献：
  名称：

  Water-soluble aminocalix[4]arene receptors with hydrophobic and hydrophilic mouths

  摘要：

  We report the new water-soluble aminocalix[4]arene hosts 1 and 2 with deep hydrophobic cavity facilitating hydrophobic mouth and hydrophilic mouth, respectively. The H-1 NMR titrations revealed that host 1 shows high selectivity for neutral guests 9 and 10, with log K of 4.2 and 4.6, respectively. The host 2 shows log K of 4.9 for binding with guest 15. Moreover, the binding ability of the host 2 for guest 14 is stronger by a factor of 1000 than that of the host 1. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.03.073