cyclam(1,4-benzenedicarboxylato)zinc(II) monohydrate | 849794-02-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: cyclam(1,4-benzenedicarboxylato)zinc(II) monohydrate
• CAS: 849794-02-1
• 化学式: C₈H₄O₄*C₁₀H₂₄N₄*H₂O*Zn
• 分子量: 447.85
• InChiKey: DQRHRBPNBFKQOV-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -3.27
• 重原子数：
  28.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  159.88
• 氢给体数：
  4.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  zinc(II)(1,4,8,11-tetraazacyclotetradecane)(ClO4)2 、 水 、 disodium terephthalate 以 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 cyclam(1,4-benzenedicarboxylato)zinc(II) monohydrate
  参考文献：
  名称：

  Molecular interactions of zinc(II) cyclams with polycarboxylato ligands

  摘要：

  Four new zinc(II) cyclams of the composition {Zn(L)(tp(2-)) center dot H2O}(n) (1), {Zn(L)(H(2)bta(2-)) center dot 2H(2)O}(n) (2), [Zn-2(L)(2) (ox(2-))] 2ClO(4) center dot 2DMF (3), and Zn(L)(H(2)btc(-))(2) center dot 2DMF (4), where L = cyclam, tp(2-) = 1,4-benzenedicarboxylate ion, H(2)bta(2-) = 1,2,4,5-benzenetetracarboxylate ion, ox(2-) = oxalate ion, DMF = N,N-dimethylformamide, and H(2)btc(-) = 1,3,5-benzenetricarboxylate ion, have been synthesized and structurally characterized by a combination of analytical, spectroscopic and crystallographic methods. The carboxylato ligands in the complexes 1-4 show strong coordination tendencies toward zinc(11) cyclams with hydrogen bonding interactions between the pre-organized N-H groups of the macrocycle and oxygen atoms of the carboxylato ligands. The macro-cycles in 1, 2, and 4 adopt trans-III configurations with the appropriate R,R,S,S arrangement of the four chiral nitrogen centers, respectively. However, the complex 3 shows an unusual cis V conformation with the R,R,R,R nitrogen configuration. The finding of strong interactions between the carboxylato ligands and the zinc(11) ions may provide additional knowledge for the improved design of receptor-targeted zinc(II) cyclams in anti-HIV agents. (c) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2004.10.025