3,3,9,9-tetramethyl-4,8-diaza-6-(3-(2-methoxyphenyl)-1-propyl)benzyl-1,10-undecanedione dioxime | 733752-27-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 3,3,9,9-tetramethyl-4,8-diaza-6-(3-(2-methoxyphenyl)-1-propyl)benzyl-1,10-undecanedione dioxime
• CAS: 733752-27-7
• 化学式: C₂₃H₄₀N₄O₃
• 分子量: 420.596
• InChiKey: SHGKWKXGXNSASZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.07
• 重原子数：
  30.0
• 可旋转键数：
  13.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.65
• 拓扑面积：
  98.47
• 氢给体数：
  4.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  ammonium pertechnetate 、 3,3,9,9-tetramethyl-4,8-diaza-6-(3-(2-methoxyphenyl)-1-propyl)benzyl-1,10-undecanedione dioxime 在 HCl 、 tartaric acid 、 SnCl₂*2H₂O 作用下， 以 乙醚 、 水 为溶剂， 生成 oxo(6-(3-(2-methoxyphenyl)propyl)-3,3,9,9-tetramethyl-4,8-diazaundecane-2,10-dione dioximato(3-)-N,N',N'',N''')technetium(V)
  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