7-[3-[[7-[[3-(1,4,10,13-Tetraoxa-7,16-diazacyclooctadec-7-yl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane | 1352942-49-4

• 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: 7-[3-[[7-[[3-(1,4,10,13-Tetraoxa-7,16-diazacyclooctadec-7-yl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• 英文别名: 7-[3-[[7-[[3-(1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
• CAS: 1352942-49-4
• 化学式: C₄₆H₈₀N₈O₈
• 分子量: 873.19
• InChiKey: BNXYFTKNMRNKSU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  62
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  135
• 氢给体数：
  4
• 氢受体数：
  16

反应信息

• 作为产物：
  描述：

  1,7-di(3-bromobenzyl)cyclen 、 二氮杂18-冠醚-6 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30%的产率得到24,27,32,35-Tetraoxa-1,8,11,14,21,41-hexazapentacyclo[19.8.8.58,14.12,6.116,20]tetratetraconta-2,4,6(44),16(38),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.