{6-Methyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyridin-1-yl}-acetic acid | 579508-08-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: {6-Methyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyridin-1-yl}-acetic acid
• CAS: 579508-08-0
• 化学式: C₁₇H₂₀N₄O₃
• 分子量: 328.371
• InChiKey: XQIWVSVGLVRKKJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.61
• 重原子数：
  24.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  96.25
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  {6-Methyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyridin-1-yl}-acetic acid 、 alkaline earth salt of/the/ methylsulfuric acid 在 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 三乙胺 、 lithium hydroxide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 (S)-3-(2-{6-Methyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyridin-1-yl}-acetylamino)-3-pyridin-3-yl-propionic acid
  参考文献：
  名称：

  Non-Peptide αvβ3 antagonists. Part 6: Design and synthesis of αvβ3 antagonists containing a pyridone or pyrazinone central scaffold

  摘要：

  Two novel series of small-molecule RGD mimetics containing either a substituted pyridone or pyrazinone central constraint were prepared. Modification of the P-alanine 3-substituent produced compounds that are potent and selective alpha(v)beta(3) antagonists and exhibit a range of physicochemical properties. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00254-3
• 作为产物：
  描述：

  ethyl (3-amino-6-methyl-2-oxo-1,2-dihydropyridyl)acetate 在 lithium hydroxide 、 molecular sieve 、 DCE 、 三乙酰氧基硼氢化钠 、 三乙胺 作用下， 生成 {6-Methyl-2-oxo-3-[(5,6,7,8-tetrahydro-[1,8]naphthyridin-2-ylmethyl)-amino]-2H-pyridin-1-yl}-acetic acid
  参考文献：
  名称：

  Non-Peptide αvβ3 antagonists. Part 6: Design and synthesis of αvβ3 antagonists containing a pyridone or pyrazinone central scaffold

  摘要：

  Two novel series of small-molecule RGD mimetics containing either a substituted pyridone or pyrazinone central constraint were prepared. Modification of the P-alanine 3-substituent produced compounds that are potent and selective alpha(v)beta(3) antagonists and exhibit a range of physicochemical properties. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00254-3