1-(N,N-dimethylcarbamoylmethyl)-8-(2-pyridylmethyl)-4,11-dimethyl-1,4,8,11-tetraazacyclotetradecane | 385816-98-8

• 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: 1-(N,N-dimethylcarbamoylmethyl)-8-(2-pyridylmethyl)-4,11-dimethyl-1,4,8,11-tetraazacyclotetradecane
• 英文别名: 2-[4,11-dimethyl-8-(pyridin-2-ylmethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]-N,N-dimethylacetamide
• CAS: 385816-98-8
• 化学式: C₂₂H₄₀N₆O
• 分子量: 404.599
• InChiKey: SVTFLTVEBGIELE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  29
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  46.2
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  copper(II) perchlorate hexahydrate 、 1-(N,N-dimethylcarbamoylmethyl)-8-(2-pyridylmethyl)-4,11-dimethyl-1,4,8,11-tetraazacyclotetradecane 、 乙腈 以 乙腈 为溶剂， 以29%的产率得到copper(II)(1-(N,N-dimethylcarbamoylmethyl)-8-(2-pyridylmethyl)-4,11-dimethyl-1,4,8,11-tetraazacyclotetradecane)perchlorate*CH3CN
  参考文献：
  名称：

  Synthesis and characterization of a 1,8-difunctionalized dissymmetrical cyclam copper(II) complex bearing pyridylmethyl and N,N-dimethylcarbamoylmethyl groups

  摘要：

  The new dissymmetrical ligand 1-(N,N-dimethylcarbamoylmethyl)-S-(2-pyridylmethyl)4,11-dimethyl-1,4,8,11-tetraazacyclotetradecane, 5, was synthesized and the physicochemical properties of its copper(II) complex, [Cu-II(5)](ClO4)(2). CH3CN, were determined. UV-Vis, IR, ESR experiments, and X-ray analysis of [Cu-II(5)](ClO4)(2). CH3CN were carried out. The X-ray structure Of [Cu-II(5)](ClO4)(2). CH3CN revealed a distorted square pyramid with the four coordinating nitrogen atoms of the macrocycle lying in the basal position. Curiously, the fifth ligand is the N,N-dimethylcarbamoylmethyl group through the oxygen atom and not the pyridylmethyl moiety. (C) 2001 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0020-1693(01)00549-7