4,7-Dimethyl-1,4,7,10-tetrazacyclotridecane-2,9-dione | 1338731-34-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 大环内酰胺类
• 英文名称: 4,7-Dimethyl-1,4,7,10-tetrazacyclotridecane-2,9-dione
• 英文别名: 4,7-dimethyl-1,4,7,10-tetrazacyclotridecane-2,9-dione
• CAS: 1338731-34-2
• 化学式: C₁₁H₂₂N₄O₂
• 分子量: 242.321
• InChiKey: NHMQKNBBEKZUGO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.9
• 重原子数：
  17
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.82
• 拓扑面积：
  64.7
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4,7-Dimethyl-1,4,7,10-tetrazacyclotridecane-2,9-dione 、 copper(II) bis(trifluoromethanesulfonate) 在 NaH 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 以26%的产率得到
  参考文献：
  名称：

  Nickel and copper complexes with few amide-based macrocyclic and open-chain ligands

  摘要：

  The present work shows three new amide-based ligands H2L1, H2L2 and H2L3 and their nickel and copper complexes. The X-ray structural analysis substantiate that the ligands constitute a square-based basal plane around the metal center. The crystal structures also show interesting solid state packing due to hydrogen-bonding and various weak C center dot center dot center dot H interactions. The solution-based spectral studies support the solid-state geometry observed for these complexes. The electrochemical results show that the Ni3+/2+ and Cu3+/2+ redox couple primarily depends on the N-4 donors composed of N-amide and N-amine atoms. It was observed that the ligands H2L1 and H2L2 are better suited to stabilize the Cu(III) species whereas ligand H2L3 is ideal for the stabilization of Ni(III) species. On the basis of electrochemical findings, transient Ni3+ species were generated and characterized by the absorption spectroscopy. (C) 2011 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.08.017
• 作为产物：
  描述：

  N,N'-二(氯乙酰基)-1,3-丙烷二胺 、 N,N'-二甲基乙二胺 在 sodium carbonate 、 lithium bromide 作用下， 以 乙腈 为溶剂， 反应 49.0h， 以75%的产率得到4,7-Dimethyl-1,4,7,10-tetrazacyclotridecane-2,9-dione
  参考文献：
  名称：

  Nickel and copper complexes with few amide-based macrocyclic and open-chain ligands

  摘要：

  The present work shows three new amide-based ligands H2L1, H2L2 and H2L3 and their nickel and copper complexes. The X-ray structural analysis substantiate that the ligands constitute a square-based basal plane around the metal center. The crystal structures also show interesting solid state packing due to hydrogen-bonding and various weak C center dot center dot center dot H interactions. The solution-based spectral studies support the solid-state geometry observed for these complexes. The electrochemical results show that the Ni3+/2+ and Cu3+/2+ redox couple primarily depends on the N-4 donors composed of N-amide and N-amine atoms. It was observed that the ligands H2L1 and H2L2 are better suited to stabilize the Cu(III) species whereas ligand H2L3 is ideal for the stabilization of Ni(III) species. On the basis of electrochemical findings, transient Ni3+ species were generated and characterized by the absorption spectroscopy. (C) 2011 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.08.017