12-(11,13-Dioxo-1,4,7,10-tetrazacyclotridec-12-yl)-1,4,7,10-tetrazacyclotridecane-11,13-dione | 92284-95-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 12-(11,13-Dioxo-1,4,7,10-tetrazacyclotridec-12-yl)-1,4,7,10-tetrazacyclotridecane-11,13-dione
• CAS: 92284-95-2
• 化学式: C₁₈H₃₄N₈O₄
• 分子量: 426.519
• InChiKey: QCLTVAGLUVDYJE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -4.4
• 重原子数：
  30
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.78
• 拓扑面积：
  165
• 氢给体数：
  8
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  copper(II) perchlorate hexahydrate 、 12-(11,13-Dioxo-1,4,7,10-tetrazacyclotridec-12-yl)-1,4,7,10-tetrazacyclotridecane-11,13-dione 在 NaOH 作用下， 以 水 为溶剂， 以47%的产率得到
  参考文献：
  名称：

  Structural Variation of Dinuclear Transition Metal Compounds with a Common Type of Ligand:  Solid State and Solution Structures and Model Studies

  摘要：

  The structural properties of the four-coordinate dinickel(II) and the (4 + 1)-coordinate dicopper(II) compounds of two bis(diamine-diamide) ligands, based on the condensation of 1,8-diamino-3,6-diazaoctane or ethane-1,2-diamine with bismalonic esters (that is the complexes of the bis-13-membered macrocyclic ligand L-1 and of the corresponding open-chained ligand L-2) are studied by X-ray crystallography, EPR spectroscopy, and molecular modeling. X-ray crystallography indicates that Cu2L1(OH2)(2) and Cu2L2(OH2)(2) have a stretched conformation (torsion angle phi(M-C-bridgehead-C-bridgehead-M') = 180 degrees); Ni2L2 has the same stretched conformation, but Ni2L1 is folded (phi(M-C-bridgehead-C-bridgehead'-M') = 55 degrees). The dicopper(II) compounds have the same stretched structure in solution (MM-EPR), and molecular mechanics studies (strain energy as a function of the torsion angle phi) indicate that the most stable conformations are those observed in the solid state and in solution, lie., stretched for Cu2L1(OH2)(2), Cu2L2(OH2)(2), and Ni2L2 and folded for Ni2L1. Reasons for the stabilization of the observed structures are discussed in detail.

  DOI：

  10.1021/ic9807184