3-(allylamino)-4-methyl-1-(4-nitrobenzyl)-6-phenyl-5,6-dihydropyridin-2(1H)-one | 882035-43-0

• 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: 3-(allylamino)-4-methyl-1-(4-nitrobenzyl)-6-phenyl-5,6-dihydropyridin-2(1H)-one
• CAS: 882035-43-0
• 化学式: C₂₂H₂₃N₃O₃
• 分子量: 377.443
• InChiKey: BZWVUMFELSZLBG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.12
• 重原子数：
  28.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  75.48
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  3-(allylamino)-4-methyl-1-(4-nitrobenzyl)-6-phenyl-5,6-dihydropyridin-2(1H)-one 、 丙二酸甲酯酰氯 在 TEA 作用下， 以 二氯甲烷 为溶剂， 生成 methyl 3-(allyl(4-methyl-1-(4-nitrobenzyl)-2-oxo-6-phenyl-1,2,5,6-tetrahydropyridin-3-yl)amino)-3-oxopropanoate
  参考文献：
  名称：

  Synthesis and biological evaluation of non-peptide αvβ3/α5β1 integrin dual antagonists containing 5,6-dihydropyridin-2-one scaffolds

  摘要：

  Small constrained non-peptidic molecules consisting of a polyfunctionalized rigid core, carrying appendages corresponding to arginine and aspartic acid side chains, have been recently reported to be promising for drug development. In this work, the 5,6-dihydropyridin-2-one was envisaged as a scaffold to turn into potential integrin ligands, introducing a carboxylic acid and a basic appendage. The synthesis and the antiadhesion activity of a small library of peptidomimetics capable to recognize alpha(v)beta(3) and alpha(5)beta(1) integrins has been herein reported. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.07.049
• 作为产物：
  描述：

  C₁₉H₁₇BrN₂O₃ 、 丙烯胺 生成 3-(allylamino)-4-methyl-1-(4-nitrobenzyl)-6-phenyl-5,6-dihydropyridin-2(1H)-one
  参考文献：
  名称：

  Synthesis and biological evaluation of non-peptide αvβ3/α5β1 integrin dual antagonists containing 5,6-dihydropyridin-2-one scaffolds

  摘要：

  Small constrained non-peptidic molecules consisting of a polyfunctionalized rigid core, carrying appendages corresponding to arginine and aspartic acid side chains, have been recently reported to be promising for drug development. In this work, the 5,6-dihydropyridin-2-one was envisaged as a scaffold to turn into potential integrin ligands, introducing a carboxylic acid and a basic appendage. The synthesis and the antiadhesion activity of a small library of peptidomimetics capable to recognize alpha(v)beta(3) and alpha(5)beta(1) integrins has been herein reported. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2007.07.049