1-(Phenylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane | 166532-04-3

• 英文名称: 1-(Phenylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane
• CAS: 166532-04-3
• 化学式: C₁₆H₂₇N₅O
• 分子量: 305.423
• InChiKey: OVGKMQVGKGKILF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.29
• 重原子数：
  22.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.56
• 拓扑面积：
  68.43
• 氢给体数：
  4.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  1-(Phenylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane 在 氘氧化钾 作用下， 以 四氢呋喃 、 重水 为溶剂， 反应 30.0h， 生成 10-(Phenylcarbamoyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyltrimethylenetri(methylphosphinic acid)
  参考文献：
  名称：

  Nuclear magnetic resonance studies of neutral lanthanide(III) complexes with tetraaza-macrocyclic ligands containing three phosphinate and one carboxamide co-ordinating arms

  摘要：

  Novel, neutral Eu-III, Gd-III and Yb-III complexes have been obtained with tetraaza-macrocyclic ligands containing three phosphinate and one carboxamide co-ordinating arms. The overall results are consistent with a co-ordination geometry based on the octadenticity of these ligands. Among the possible 16 enantiomeric pairs one is largely dominant as ascertained by the high resolution H-1, C-13 and P-31 NMR spectra of the Eu-III and Yb-III complexes. Partial assignment of H-1 and C-13 resonances was possible for one Eu-III complex on the basis of homo- and hetero-correlated two-dimensional NMR experiments. The evaluation of the Curie contribution to the longitudinal relaxation rates of the P-31 resonances has provided a route to the determination of the Yb-P distances. The addition of the chiral solvating agent beta-cyclodextrin to a solution of the Yb-III complex containing benzylic substituents on the amido nitrogen allowed the chiral resolution of an enantiomeric pair by P-31 NMR spectroscopy. The measurement of water proton longitudinal relaxation rates of solutions of the Gd-III complexes indicated that these chelates have one inner-sphere co-ordinated water molecule whereas the parent tetraphosphinate complexes have none.

  DOI：

  10.1039/dt9950002259
• 作为产物：
  描述：

  2-氯乙酰苯胺 、 轮环藤宁 在 potassium carbonate 、 molybdenum hexacarbonyl 作用下， 生成 1-(Phenylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane
  参考文献：
  名称：

  Nuclear magnetic resonance studies of neutral lanthanide(III) complexes with tetraaza-macrocyclic ligands containing three phosphinate and one carboxamide co-ordinating arms

  摘要：

  Novel, neutral Eu-III, Gd-III and Yb-III complexes have been obtained with tetraaza-macrocyclic ligands containing three phosphinate and one carboxamide co-ordinating arms. The overall results are consistent with a co-ordination geometry based on the octadenticity of these ligands. Among the possible 16 enantiomeric pairs one is largely dominant as ascertained by the high resolution H-1, C-13 and P-31 NMR spectra of the Eu-III and Yb-III complexes. Partial assignment of H-1 and C-13 resonances was possible for one Eu-III complex on the basis of homo- and hetero-correlated two-dimensional NMR experiments. The evaluation of the Curie contribution to the longitudinal relaxation rates of the P-31 resonances has provided a route to the determination of the Yb-P distances. The addition of the chiral solvating agent beta-cyclodextrin to a solution of the Yb-III complex containing benzylic substituents on the amido nitrogen allowed the chiral resolution of an enantiomeric pair by P-31 NMR spectroscopy. The measurement of water proton longitudinal relaxation rates of solutions of the Gd-III complexes indicated that these chelates have one inner-sphere co-ordinated water molecule whereas the parent tetraphosphinate complexes have none.

  DOI：

  10.1039/dt9950002259