3-(benzyl(3-(3,4-difluorophenyl)-3-oxopropyl)amino)propanenitrile | 1247088-58-9

• 英文名称: 3-(benzyl(3-(3,4-difluorophenyl)-3-oxopropyl)amino)propanenitrile
• CAS: 1247088-58-9
• 化学式: C₁₉H₁₈F₂N₂O
• 分子量: 328.362
• InChiKey: JELZDXTWENRQTN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.95
• 重原子数：
  24.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  44.1
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  3-(benzyl(3-(3,4-difluorophenyl)-3-oxopropyl)amino)propanenitrile 在 potassium tert-butylate 、 双氧水 、 lithium hydroxide 作用下， 以 四氢呋喃 、 水 、 二甲基亚砜 为溶剂， 生成
  参考文献：
  名称：

  Renin inhibitors for the treatment of hypertension: Design and optimization of a novel series of tertiary alcohol-bearing piperidines

  摘要：

  The design and optimization of a novel series of renin inhibitor is described herein. Strategically, by committing the necessary resources to the development of synthetic sequences and scaffolds that were most amenable for late stage structural diversification, even as the focus of the SAR campaign moved from one end of the molecule to another, highly potent renin inhibitors could be rapidly identified and profiled. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.014
• 作为产物：
  描述：

  1,2-二氟苯 在 aluminum (III) chloride 、 三乙胺 作用下， 以 四氢呋喃 、 二硫化碳 为溶剂， 反应 20.5h， 生成 3-(benzyl(3-(3,4-difluorophenyl)-3-oxopropyl)amino)propanenitrile
  参考文献：
  名称：

  Renin inhibitors for the treatment of hypertension: Design and optimization of a novel series of tertiary alcohol-bearing piperidines

  摘要：

  The design and optimization of a novel series of renin inhibitor is described herein. Strategically, by committing the necessary resources to the development of synthetic sequences and scaffolds that were most amenable for late stage structural diversification, even as the focus of the SAR campaign moved from one end of the molecule to another, highly potent renin inhibitors could be rapidly identified and profiled. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.014