2,3-Bis-benzyloxy-N-{3-[(3-benzyloxy-1-methyl-2-oxo-1,2-dihydro-pyridine-4-carbonyl)-amino]-propyl}-N'-(2-{2-[2-(2-hydroxy-ethoxy)-ethoxy]-ethoxy}-ethyl)-terephthalamide | 907588-33-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2,3-Bis-benzyloxy-N-{3-[(3-benzyloxy-1-methyl-2-oxo-1,2-dihydro-pyridine-4-carbonyl)-amino]-propyl}-N'-(2-{2-[2-(2-hydroxy-ethoxy)-ethoxy]-ethoxy}-ethyl)-terephthalamide
• CAS: 907588-33-4
• 化学式: C₄₇H₅₄N₄O₁₁
• 分子量: 850.966
• InChiKey: QONLOHJTMBGIMY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.44
• 重原子数：
  62.0
• 可旋转键数：
  27.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  184.91
• 氢给体数：
  4.0
• 氢受体数：
  12.0

反应信息

• 作为反应物：
  描述：

  2,3-Bis-benzyloxy-N-{3-[(3-benzyloxy-1-methyl-2-oxo-1,2-dihydro-pyridine-4-carbonyl)-amino]-propyl}-N'-(2-{2-[2-(2-hydroxy-ethoxy)-ethoxy]-ethoxy}-ethyl)-terephthalamide 在 palladium on activated charcoal 盐酸 、 水 、 氢气 作用下， 以 溶剂黄146 为溶剂， 反应 96.0h， 以99.3%的产率得到2,3-dihydroxy-4-N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-1-N-[3-[(3-hydroxy-1-methyl-2-oxopyridine-4-carbonyl)amino]propyl]benzene-1,4-dicarboxamide
  参考文献：
  名称：

  Fe(III)-Templated Gd(III) Self-AssembliesA New Route toward Macromolecular MRI Contrast Agents

  摘要：

  The self-assembly of supramolcular clusters of Gd(III) hydroxypyridinone complexes, templated by an Fe(III) terephthalamide center, is presented. The peripheral Gd(III) ions are each coordinated by two water molecules which exchange rapidly with the bulk solvent. These properties, along with the high rigidity of the supramolecules, efficiently increase the rotational correlation times of the cluster, resulting in high relaxivities at high magnetic fields and hence making these complexes good candidates for MRI contrast agents.

  DOI：

  10.1021/ja061323j
• 作为产物：
  描述：

  N-(3-aminopropyl)-1-methyl-2-oxo-3-phenylmethoxypyridine-4-carboxamide 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 66.0h， 生成 2,3-Bis-benzyloxy-N-{3-[(3-benzyloxy-1-methyl-2-oxo-1,2-dihydro-pyridine-4-carbonyl)-amino]-propyl}-N'-(2-{2-[2-(2-hydroxy-ethoxy)-ethoxy]-ethoxy}-ethyl)-terephthalamide
  参考文献：
  名称：

  Fe(III)-Templated Gd(III) Self-AssembliesA New Route toward Macromolecular MRI Contrast Agents

  摘要：

  The self-assembly of supramolcular clusters of Gd(III) hydroxypyridinone complexes, templated by an Fe(III) terephthalamide center, is presented. The peripheral Gd(III) ions are each coordinated by two water molecules which exchange rapidly with the bulk solvent. These properties, along with the high rigidity of the supramolecules, efficiently increase the rotational correlation times of the cluster, resulting in high relaxivities at high magnetic fields and hence making these complexes good candidates for MRI contrast agents.

  DOI：

  10.1021/ja061323j