3-Benzyloxy-1-{4-[(6-hydroxy-2,5,7,8-tetramethyl-chroman-2-ylmethyl)-amino]-butyl}-2-methyl-1H-pyridin-4-one | 272770-30-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 3-Benzyloxy-1-{4-[(6-hydroxy-2,5,7,8-tetramethyl-chroman-2-ylmethyl)-amino]-butyl}-2-methyl-1H-pyridin-4-one
• CAS: 272770-30-6
• 化学式: C₃₁H₄₀N₂O₄
• 分子量: 504.67
• InChiKey: BHZOFZOARDULIU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.52
• 重原子数：
  37.0
• 可旋转键数：
  10.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  72.72
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  3-Benzyloxy-1-{4-[(6-hydroxy-2,5,7,8-tetramethyl-chroman-2-ylmethyl)-amino]-butyl}-2-methyl-1H-pyridin-4-one 在 palladium on activated charcoal 氢气 作用下， 以 乙醇 为溶剂， 以96%的产率得到3-Hydroxy-1-{4-[(6-hydroxy-2,5,7,8-tetramethyl-chroman-2-ylmethyl)-amino]-butyl}-2-methyl-1H-pyridin-4-one
  参考文献：
  名称：

  Prodrug and covalent linker strategies for the solubilization of dual-Action antioxidants/Iron chelators

  摘要：

  Water soluble prodrugs of hybrid free radical scavenger/iron chelating molecules, based on 3,5-disubstituted-4-hydroxyphenyl derivatives and 3-hydroxy-2-methyl-4(1H)-pyridinone (deferiprone), have been prepared. Related hybrid molecules containing a covalent poly(ethylene)glycol or an amine linker were also synthesized. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00698-4
• 作为产物：
  描述：

  N-(4-(tert-butoxycarbonylamino)butyl)-3,4-dihydro-6-hydroxy-2,5,7,8-tetramethyl-2H-benzopyran-2-carboxamide 在 lithium aluminium tetrahydride 、 三氟乙酸 作用下， 以 四氢呋喃 、 乙醇 、 二氯甲烷 为溶剂， 生成 3-Benzyloxy-1-{4-[(6-hydroxy-2,5,7,8-tetramethyl-chroman-2-ylmethyl)-amino]-butyl}-2-methyl-1H-pyridin-4-one
  参考文献：
  名称：

  Prodrug and covalent linker strategies for the solubilization of dual-Action antioxidants/Iron chelators

  摘要：

  Water soluble prodrugs of hybrid free radical scavenger/iron chelating molecules, based on 3,5-disubstituted-4-hydroxyphenyl derivatives and 3-hydroxy-2-methyl-4(1H)-pyridinone (deferiprone), have been prepared. Related hybrid molecules containing a covalent poly(ethylene)glycol or an amine linker were also synthesized. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00698-4