[Cu(dpca)(NO₃)₂] | 862186-80-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: [Cu(dpca)(NO₃)₂]
• 英文别名: [Cu(dipicolylamine)(NO₃)₂]；copper;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dinitrate
• CAS: 862186-80-9
• 化学式: C₁₂H₁₃CuN₅O₆
• 分子量: 386.811
• InChiKey: VMTREQCTKXOPED-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.29
• 重原子数：
  24
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  164
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  copper(II) nitrate 、 二甲基吡啶胺 以 甲醇 为溶剂， 以90%的产率得到[Cu(dpca)(NO₃)₂]
  参考文献：
  名称：

  The structural pathways of (dipicolylamine)dinitratocopper(II): an example of the uncommon see-saw stereochemistry

  摘要：

  The dark blue complex [Cu(dipica)(NO3)2] (dipica = dipicolylamine, bis(2-pyridylmethyl)amine) has been isolated and characterized by single crystal X-ray crystallography. The five-co-ordinate CuN3O2 chromophore is located in a general position and involves a planar tridentate co-ordination of the dipica nitrogen atoms with short Cu–Npy [1.965(4), 1.970(5) Å] and Cu–Namine [1.973(6) Å] distances. Both the nitrate ions are co-ordinated in a plane almost perpendicular (90.15°) to the CuN3 plane with slightly different Cu–O distances [Cu–O(1), 2.153(4); Cu–O(4), 2.148(4) Å] and a O(1)CuO(4) angle of 78.4°. The value of the trigonal index τ of 0.33 [(α8 − α1)/60, where α8 = N2–Cu–N1 and α1 = O1–Cu–N3] suggests that the structure is best described as trigonal bipyramidal distorted square based pyramidal (TBDSBP). Two further remote oxygen atoms of the nitrato ligands are semi-co-ordinated in the CuO(1)O(4) plane with much longer Cu–O′ distances [Cu–O2, 2.698(4); Cu–O6, 2.870(4) Å] so that the complex may be considered alternatively to possess a near seven-co-ordinate CuN3O2O′2 chromophore. According to the Structural Pathway of the vibronic coupling model the five-co-ordinate structure is then best described as an extreme see-saw structure which is best understood in terms of a distortion of the regular five-co-ordinate trigonal bipyramidal stereochemistry involving a −A + B route distortion. With an O(1)CuO(4) angle of 78.4° this structure is the most extreme example known of the uncommon see-saw stereochemistry of the copper(II) ion.

  DOI：

  10.1039/a908185b

文献信息

• Amino Acid and Peptide Bioconjugates of Copper(II) and Zinc(II) Complexes with a Modified <i>N,N-</i>Bis(2-picolyl)amine Ligand
  作者：Srećko I. Kirin、Pierre Dübon、Thomas Weyhermüller、Eckhard Bill、Nils Metzler-Nolte

  DOI：10.1021/ic048343b

  日期：2005.7.1

  Four chelating nitrogen ligands 2-5 derived from N,N-bis(2-picolyl)amine (bpa, 1) were synthesized, namely, (PyCH(2))(2)N-CH(2)-p-C(6)H(4)-CO(2)R (R = Me, 2, and R = H, 3) and (PyCH(2))(2)N-(CH(2))(n)-CO(2)H (n = 2, 4, and n = 5, 5). Amino acid conjugates 6 and 7 were formed by condensation of 3 with H-Phe-OMe and H-betaAla-OMe, respectively. Cu(II) and Zn(II) complexes of 1-7 were prepared and fully

  合成了四个衍生自N，N-双（2-picolyl）胺（bpa，1）的螯合氮配体2-5，即（PyCH（2））（2）N-CH（2）-pC（6） H（4）-CO（2）R（R = Me，2，R = H，3）和（PyCH（2））（2）N-（CH（2））（n）-CO（2） H（n = 2、4，n = 5、5）。通过3与H-Phe-OMe和H-βAla-OMe的缩合形成氨基酸缀合物6和7。制备并充分表征了1-7的Cu（II）和Zn（II）配合物。确定了1（Zn），2（Zn），4（Cu）和7（Cu）的X射线结构。锌配合物1（Zn）和2（Zn）以及7（Cu）在固态下显示出扭曲的三角双锥体配位环境。观察到四（Cu）的八面体络合物，其通过羧酸与相邻络合物的金属离子的分子间配位而沿结晶b轴形成链。配体3用于通过固相合成制备具有核定位信号（nls）七肽的肽生物共轭物8（3-Ahx-Pro-Lys-Lys-Lys-Ar