24,27,32-Trioxa-1,8,11,14,21,38-hexazapentacyclo[19.8.5.58,14.12,6.116,20]hentetraconta-2,4,6(41),16(35),17,19-hexaene | 1352942-46-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 24,27,32-Trioxa-1,8,11,14,21,38-hexazapentacyclo[19.8.5.58,14.12,6.116,20]hentetraconta-2,4,6(41),16(35),17,19-hexaene
• 英文别名: 24,27,32-trioxa-1,8,11,14,21,38-hexazapentacyclo[19.8.5.58,14.12,6.116,20]hentetraconta-2,4,6(41),16(35),17,19-hexaene
• CAS: 1352942-46-1
• 化学式: C₃₂H₅₀N₆O₃
• 分子量: 566.787
• InChiKey: NYYKARNUOUMHPU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  41
• 可旋转键数：
  0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  64.7
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  1,7-di(3-bromobenzyl)cyclen 、 1,7-偶氮-15-冠-5 在 bis(dibenzylideneacetone)-palladium⁽⁰⁾ 、 sodium t-butanolate 、 2-二环己膦基-2'-(N,N-二甲胺)-联苯 作用下， 以 1,4-二氧六环 为溶剂， 反应 24.0h， 以10%的产率得到24,27,32-Trioxa-1,8,11,14,21,38-hexazapentacyclo[19.8.5.58,14.12,6.116,20]hentetraconta-2,4,6(41),16(35),17,19-hexaene
  参考文献：
  名称：

  Pd-catalyzed amination in the synthesis of cyclen-based macrotricycles

  摘要：

  Three approaches to three types of cyclen-based macrotricycles have been elaborated starting from trans-bis(3-bromobenzyl)cyclen. The macrotricycles were synthesized via Pd-catalyzed amination. The first approach employed consecutive macrocyclization and benzylation steps giving a cage-like tricycle. In the second, cyclen amino groups were Boc-protected prior to formation of the second and the third rings. In the third method, macrotricycles were synthesized according to a one-step procedure using diazacrown ethers. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.11.024

文献信息

• Pd-catalyzed amination in the synthesis of cyclen-based macrotricycles
  作者：Sergei M. Kobelev、Alexei D. Averin、Alexei K. Buryak、Franck Denat、Roger Guilard、Irina P. Beletskaya

  DOI：10.1016/j.tetlet.2011.11.024

  日期：2012.1

  Three approaches to three types of cyclen-based macrotricycles have been elaborated starting from trans-bis(3-bromobenzyl)cyclen. The macrotricycles were synthesized via Pd-catalyzed amination. The first approach employed consecutive macrocyclization and benzylation steps giving a cage-like tricycle. In the second, cyclen amino groups were Boc-protected prior to formation of the second and the third rings. In the third method, macrotricycles were synthesized according to a one-step procedure using diazacrown ethers. (C) 2011 Elsevier Ltd. All rights reserved.