(6-(2-(4-methoxyphenyl)ethyl)-3,3,9,9-tetramethyl-4,8-diazaundecane-2,10-dione dioximato(3-)-N,N',N'',N''')copper(II) hydrate tetrafluoroborate | 733752-23-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: (6-(2-(4-methoxyphenyl)ethyl)-3,3,9,9-tetramethyl-4,8-diazaundecane-2,10-dione dioximato(3-)-N,N',N'',N''')copper(II) hydrate tetrafluoroborate
• 英文别名: copper;(NE)-N-[3-[[4-(4-methoxyphenyl)-2-[[[(3E)-2-methyl-3-oxidoiminobutan-2-yl]amino]methyl]butyl]amino]-3-methylbutan-2-ylidene]hydroxylamine;tetrafluoroborate;hydrate
• CAS: 733752-23-3
• 化学式: BF₄*C₂₂H₃₉CuN₄O₄
• 分子量: 573.927
• InChiKey: YKTXWZUTPJWFNS-DCUYYPNWSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.26
• 重原子数：
  36
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  102
• 氢给体数：
  4
• 氢受体数：
  13

反应信息

• 作为产物：
  描述：

  copper(II) bis(tetrafluoroborate) 、 3,3,9,9-tetramethyl-4,8-diaza-6-(2-(4-methoxyphenyl)ethyl)-2,10-undecanedione dioxime 以 甲醇 为溶剂， 生成 (6-(2-(4-methoxyphenyl)ethyl)-3,3,9,9-tetramethyl-4,8-diazaundecane-2,10-dione dioximato(3-)-N,N',N'',N''')copper(II) hydrate tetrafluoroborate
  参考文献：
  名称：

  Modeling Novel Radiopharmaceuticals:  Mono-C6-Substituted PnAO Ligands (PnAO = 3,3,9,9-Tetramethyl-4,8-diazaundecane-2,10-dione Dioxime)

  摘要：

  The solid-state behavior of six novel 6-substituted PnAO (propylene amine oxime) complexes (6-11) involving Tc(V), Co(III), and Cu(II) salts is reported. Each of the Tc complexes 6-8 has the C6-substituent located equatorially in a six-membered chelate ring involving a Tc = O unit which has the expected boat geometry. The C6-substituent therefore has little effect on the conformational behavior of the PnAO complex and thus provides an attractive site for further modification. The Co(III) complex 9 has the expected octahedral geometry, while the Cu(II) complexes 10 and 11 form square-based pyramids capped by water molecules. One Cu(II) system (10) contains two unique complexes in the asymmetric unit which are associated via multiple hydrogen bonds to a BF4 anion, the remaining BF4 anion being loosely hydrogen bonded to a coordinating water molecule. The cobalt and copper complexes 9-11 each exhibit a chair conformation for the six-membered chelate ring.

  DOI：

  10.1021/ic0497634