3-Benzyloxy-1-methyl-2-oxo-1,2-dihydro-pyridine-4-carboxylic acid {3-[2,3-bis-benzyloxy-4-(2-thioxo-thiazolidine-3-carbonyl)-benzoylamino]-propyl}-amide | 907588-32-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-Benzyloxy-1-methyl-2-oxo-1,2-dihydro-pyridine-4-carboxylic acid {3-[2,3-bis-benzyloxy-4-(2-thioxo-thiazolidine-3-carbonyl)-benzoylamino]-propyl}-amide
• CAS: 907588-32-3
• 化学式: C₄₂H₄₀N₄O₇S₂
• 分子量: 776.934
• InChiKey: RDXFVKQOSZIFMG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.15
• 重原子数：
  55.0
• 可旋转键数：
  16.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  128.2
• 氢给体数：
  2.0
• 氢受体数：
  10.0

反应信息

• 作为反应物：
  描述：

  3-Benzyloxy-1-methyl-2-oxo-1,2-dihydro-pyridine-4-carboxylic acid {3-[2,3-bis-benzyloxy-4-(2-thioxo-thiazolidine-3-carbonyl)-benzoylamino]-propyl}-amide 在 palladium on activated charcoal 盐酸 、 水 、 氢气 、 三乙胺 作用下， 以 二氯甲烷 、 溶剂黄146 为溶剂， 反应 114.0h， 生成 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：

  3-(benzyloxy)-1-methyl-4-(2-thioxothiazolidine-3-carbonyl)pyridine-2(1H)-one 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 53.0h， 生成 3-Benzyloxy-1-methyl-2-oxo-1,2-dihydro-pyridine-4-carboxylic acid {3-[2,3-bis-benzyloxy-4-(2-thioxo-thiazolidine-3-carbonyl)-benzoylamino]-propyl}-amide
  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