3,3'-(piperazine-1,4-diyl)bis(N-((2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-yl)methyl)propan-1-amine) | 139417-35-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,3'-(piperazine-1,4-diyl)bis(N-((2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-yl)methyl)propan-1-amine)
• CAS: 139417-35-9
• 化学式: C₄₀H₆₄N₄O₁₀
• 分子量: 760.969
• InChiKey: AUEFMWBJOUWWDI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.61
• 重原子数：
  54.0
• 可旋转键数：
  12.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  122.84
• 氢给体数：
  2.0
• 氢受体数：
  14.0

反应信息

• 作为产物：
  描述：

  4'-羧基苯并-15-冠5-醚 在 lithium aluminium tetrahydride 、 氯化亚砜 、 三乙胺 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 生成 3,3'-(piperazine-1,4-diyl)bis(N-((2,3,5,6,8,9,11,12-octahydrobenzo[b][1,4,7,10,13]pentaoxacyclopentadecin-15-yl)methyl)propan-1-amine)
  参考文献：
  名称：

  New pocket ionophores with potential for simulataneous chelation of anions and cations. Synthesis and scope of chelating properties

  摘要：

  本文报告了首个同时与阴离子及其反离子表现出多重结合的多重受体[带有多胺连接体的双（冠）]的合成和表征。

  DOI：

  10.1039/c39920000061

文献信息

• Design and synthesis of ionophores with multiple receptor sites: solution nuclear magnetic resonance studies of their interaction with chloride, sodium and potassium ions
  作者：Kenneth I. Kinnear、David P. Mousley、Ezzidin Arafa、Joyce C. Lockhart

  DOI：10.1039/dt9940003637

  日期：——

  Ionophores of the bis(crown ether) type, with polyamine linkers, examples of which are known to bind Simultaneously to a cation and its counter anion, have been prepared. One-pot reductive amination, used to couple a benzo-crown aldehyde with aliphatic (both linear and cyclic) and aromatic polyamines. proved to be the most efficient route. A strong inhibition of one synthetic route (amine benzylation) was observed. The competitive interaction between chloride and other anions for binding with the protonated ionophores was examined using Cl-35 NMR spectroscopy. Sandwich complexing of potassium contrasting with single-face complexation of sodium was demonstrated by C-13 NMR Spectroscopy