hexa-tert-butyl 10,10'-(6,20-dibenzyl-4,22-dioxo-10,13,16-trioxa-3,6,20,23-tetraazapentacosane-1,25-diyl)bis(1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylate) | 1296130-64-7

• 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: hexa-tert-butyl 10,10'-(6,20-dibenzyl-4,22-dioxo-10,13,16-trioxa-3,6,20,23-tetraazapentacosane-1,25-diyl)bis(1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylate)
• CAS: 1296130-64-7
• 化学式: C₇₈H₁₃₄N₁₂O₁₇
• 分子量: 1511.99
• InChiKey: CYCJGUUPXGNNCS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.11
• 重原子数：
  107.0
• 可旋转键数：
  28.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  276.09
• 氢给体数：
  2.0
• 氢受体数：
  21.0

反应信息

• 作为反应物：
  描述：

  hexa-tert-butyl 10,10'-(6,20-dibenzyl-4,22-dioxo-10,13,16-trioxa-3,6,20,23-tetraazapentacosane-1,25-diyl)bis(1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylate) 在 palladium on carbon 、 氨 、 氢气 作用下， 以 乙醇 、 水 为溶剂， 60.0 ℃ 、300.01 kPa 条件下， 以0.62 g的产率得到
  参考文献：
  名称：

  A straightforward and convenient pathway for the synthesis of functional bismacrocyclic ligands

  摘要：

  The synthesis of a novel DO3A-based bismacrocyclic ligand is reported. The synthetic pathway involved a series of simple and convenient steps, which can easily provide the desired product in larger quantities than produced in current synthetic procedures. This method enables the facile preparation of binuclear macrocyclic complexes which can be used in MRI, as well as other molecular imaging modalities. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.01.133
• 作为产物：
  描述：

  、 1,15-Diphenyl-6,9,12-trioxa-2,16-diazaheptadecane 在 potassium carbonate 、 potassium iodide 作用下， 以 乙腈 为溶剂， 以75%的产率得到hexa-tert-butyl 10,10'-(6,20-dibenzyl-4,22-dioxo-10,13,16-trioxa-3,6,20,23-tetraazapentacosane-1,25-diyl)bis(1,4,7,10-tetraazacyclododecane-1,4,7-tricarboxylate)
  参考文献：
  名称：

  A straightforward and convenient pathway for the synthesis of functional bismacrocyclic ligands

  摘要：

  The synthesis of a novel DO3A-based bismacrocyclic ligand is reported. The synthetic pathway involved a series of simple and convenient steps, which can easily provide the desired product in larger quantities than produced in current synthetic procedures. This method enables the facile preparation of binuclear macrocyclic complexes which can be used in MRI, as well as other molecular imaging modalities. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2011.01.133