Methyl 3-[13,21,29,34,42-pentakis(3-methoxy-3-oxopropyl)-2,16,18,32,45,47-hexamethyl-5,13,21,29,34,42-hexazaheptacyclo[15.15.11.13,31.17,11.115,19.123,27.136,40]octatetraconta-1(32),2,7(48),8,10,15,17,19(47),23,25,27(46),31(45),36(44),37,39-pentadecaen-5-yl]propanoate | 1260941-13-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: Methyl 3-[13,21,29,34,42-pentakis(3-methoxy-3-oxopropyl)-2,16,18,32,45,47-hexamethyl-5,13,21,29,34,42-hexazaheptacyclo[15.15.11.13,31.17,11.115,19.123,27.136,40]octatetraconta-1(32),2,7(48),8,10,15,17,19(47),23,25,27(46),31(45),36(44),37,39-pentadecaen-5-yl]propanoate
• 英文别名: methyl 3-[13,21,29,34,42-pentakis(3-methoxy-3-oxopropyl)-2,16,18,32,45,47-hexamethyl-5,13,21,29,34,42-hexazaheptacyclo[15.15.11.13,31.17,11.115,19.123,27.136,40]octatetraconta-1(32),2,7(48),8,10,15,17,19(47),23,25,27(46),31(45),36(44),37,39-pentadecaen-5-yl]propanoate
• CAS: 1260941-13-6
• 化学式: C₇₂H₉₆N₆O₁₂
• 分子量: 1237.59
• InChiKey: LHJBUZZJYTVXNB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  90
• 可旋转键数：
  24
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  177
• 氢给体数：
  0
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  2,16,18,32,45,47-Hexamethyl-5,13,21,29,34,42-hexazaheptacyclo[15.15.11.13,31.17,11.115,19.123,27.136,40]octatetraconta-1(32),2,7(48),8,10,15,17,19(47),23,25,27(46),31(45),36(44),37,39-pentadecaene 、 丙烯酸甲酯（MA） 以 甲醇 、 二氯甲烷 为溶剂， 反应 48.0h， 以259 mg的产率得到Methyl 3-[13,21,29,34,42-pentakis(3-methoxy-3-oxopropyl)-2,16,18,32,45,47-hexamethyl-5,13,21,29,34,42-hexazaheptacyclo[15.15.11.13,31.17,11.115,19.123,27.136,40]octatetraconta-1(32),2,7(48),8,10,15,17,19(47),23,25,27(46),31(45),36(44),37,39-pentadecaen-5-yl]propanoate
  参考文献：
  名称：

  Synthesis and characterization of hexasubstituted azacryptands

  摘要：

  Using an imine condensation strategy, hexaazacryptands were prepared from an aromatic triamine and various dialdehydes. The global shape of these cages can be modified by simple alkylation of the six nitrogen atoms. The cavity is thus elongated and rendered hydrophobic. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2010.10.019

文献信息

• Synthesis and characterization of hexasubstituted azacryptands
  作者：Nicolas De Rycke、Jérôme Marrot、François Couty、Olivier R.P. David

  DOI：10.1016/j.tetlet.2010.10.019

  日期：2010.12

  Using an imine condensation strategy, hexaazacryptands were prepared from an aromatic triamine and various dialdehydes. The global shape of these cages can be modified by simple alkylation of the six nitrogen atoms. The cavity is thus elongated and rendered hydrophobic. (C) 2010 Elsevier Ltd. All rights reserved.