10-(dibenzylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyltrimethylenetri(methylphosphinic acid) | 145089-55-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 10-(dibenzylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyltrimethylenetri(methylphosphinic acid)
• 英文别名: [4-[2-(Dibenzylamino)-2-oxoethyl]-7,10-bis[[hydroxy(methyl)phosphoryl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl-methylphosphinic acid
• CAS: 145089-55-0
• 化学式: C₃₀H₅₀N₅O₇P₃
• 分子量: 685.678
• InChiKey: XKFOEBXBVQUHQI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -7.9
• 重原子数：
  45
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.57
• 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：

  ytterbium(III) oxide 、 10-(dibenzylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyltrimethylenetri(methylphosphinic acid) 在 盐酸 、 氢氧化钾 作用下， 以 水 为溶剂， 生成
  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：

  triethyl 10-(dibenzylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyltrimethylenetri(methylphosphinate) 在 氢氧化钾 作用下， 生成 10-(dibenzylcarbamoylmethyl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyltrimethylenetri(methylphosphinic acid)
  参考文献：
  名称：

  Stable anionic, neutral and cationic complexes of gadolinium with functionalised amino-phosphinic acid macrocyclic ligands

  摘要：

  比较了基于四氮膦酸配体的阴离子、中性和阳离子钆络合物的合成和稳定性：亲油阴离子络合物显示出胆汁清除率而非肾脏清除率。

  DOI：

  10.1039/c39920001441

文献信息

• Pulukkody, Kanthi P.; Norman, Timothy J.; Parker, David, Journal of the Chemical Society. Perkin transactions II, 1993, # 4, p. 605 - 620
  作者：Pulukkody, Kanthi P.、Norman, Timothy J.、Parker, David、Royle, Louise、Broan, Christopher J.

  DOI：——

  日期：——
• Aime, Silvio; Botta, Mauro; Parker, David, Journal of the Chemical Society, Dalton Transactions, 1996, p. 17 - 24
  作者：Aime, Silvio、Botta, Mauro、Parker, David、Williams, J. A. Gareth

  DOI：——

  日期：——