1-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyridin-3-yl]-4-phenylmethoxypyridin-2-one | 1370698-58-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: 1-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyridin-3-yl]-4-phenylmethoxypyridin-2-one
• CAS: 1370698-58-0
• 化学式: C₂₇H₂₄F₂N₄O₂
• 分子量: 474.51
• InChiKey: QJQHBMMHTBWFLJ-NOZRDPDXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  71.7
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-苄氧基-2(1H)-吡啶酮 在 potassium carbonate 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 1-[6-[(3R,4S)-3-amino-4-(2,5-difluorophenyl)pyrrolidin-1-yl]pyridin-3-yl]-4-phenylmethoxypyridin-2-one
  参考文献：
  名称：

  An example of designed multiple ligands spanning protein classes: Dual MCH-1R antagonists/DPPIV inhibitors

  摘要：

  A ligand-based approach to identify potential starting points for a dual MCH-1R antagonist/DPPIV inhibitor medicinal chemistry program was undertaken. Potential ligand pairs were identified by analysis of MCH-1R and DPPIV in vitro data. A highly targeted synthetic effort lead to the discovery of pyridone 11, a dual MCH-1R antagonist/DPPIV inhibitor with selectivity over DPP8 and DPP9. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.010

文献信息

• An example of designed multiple ligands spanning protein classes: Dual MCH-1R antagonists/DPPIV inhibitors
  作者：William T. Gattrell、Colin P. Sambrook Smith、Alun J. Smith

  DOI：10.1016/j.bmcl.2012.02.010

  日期：2012.4

  A ligand-based approach to identify potential starting points for a dual MCH-1R antagonist/DPPIV inhibitor medicinal chemistry program was undertaken. Potential ligand pairs were identified by analysis of MCH-1R and DPPIV in vitro data. A highly targeted synthetic effort lead to the discovery of pyridone 11, a dual MCH-1R antagonist/DPPIV inhibitor with selectivity over DPP8 and DPP9. (C) 2012 Elsevier Ltd. All rights reserved.