10-(dimethylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyltrimethylenetri(methylphosphinic acid) | 148932-41-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 10-(dimethylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyltrimethylenetri(methylphosphinic acid)
• 英文别名: [4-[2-(Dimethylamino)-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid
• CAS: 148932-41-6
• 化学式: C₁₈H₄₂N₅O₇P₃
• 分子量: 533.482
• InChiKey: VRFZPJPTWAVHBT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -10.9
• 重原子数：
  33
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.94
• 拓扑面积：
  145
• 氢给体数：
  3
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  10-(dimethylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyltrimethylenetri(methylphosphinic acid) 、 terbium(III) acetate 以 水 为溶剂， 生成
  参考文献：
  名称：

  Aime, Silvio; Botta, Mauro; Parker, David, Journal of the Chemical Society, Dalton Transactions, 1996, p. 17 - 24

  摘要：

  DOI：
• 作为产物：
  描述：

  triethyl 10-(dimethylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyltrimethylenetri(methylphosphinate) 在 氘氧化钾 作用下， 以 重水 为溶剂， 反应 16.0h， 以100%的产率得到10-(dimethylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyltrimethylenetri(methylphosphinic acid)
  参考文献：
  名称：

  Pulukkody, Kanthi P.; Norman, Timothy J.; Parker, David, Journal of the Chemical Society. Perkin transactions II, 1993, # 4, p. 605 - 620

  摘要：

  DOI：

文献信息

• Nuclear magnetic resonance studies of neutral lanthanide(III) complexes with tetraaza-macrocyclic ligands containing three phosphinate and one carboxamide co-ordinating arms
  作者：Silvio Aime、Mauro Botta、David Parker、J. A. Gareth Williams

  DOI：10.1039/dt9950002259

  日期：——

  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.