cyclohexylmethyl 3-oxo-3-phenylpropanoate | 1380614-23-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: cyclohexylmethyl 3-oxo-3-phenylpropanoate
• CAS: 1380614-23-2
• 化学式: C₁₆H₂₀O₃
• 分子量: 260.333
• InChiKey: LOPXSSFCMRFURF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.38
• 重原子数：
  19.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  43.37
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  cyclohexylmethyl 3-oxo-3-phenylpropanoate 、 间羟基苯甲醛 、 尿素 在 ytterbium(III) triflate 作用下， 以 四氢呋喃 为溶剂， 生成 cyclohexylmethyl 4-(3-hydroxyphenyl)-2-oxo-6-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
  参考文献：
  名称：

  Discovery of 3,4-dihydropyrimidin-2(1H)-ones with inhibitory activity against HIV-1 replication

  摘要：

  3,4-Dihydropyrimidin-2(1H)-ones (DHPMs) were selected and derivatized through a HIV-1 replication assay based on GFP reporter cells. Compounds 14, 25, 31, and 36 exhibited significant inhibition of HIV-1 replication with a good safety profile. Chiral separation of each enantiomer by fractional crystallization showed that only the S enantiomer retained anti-HIV activity. Compound (S)-40, a novel and potent DHPM analog, could serve as an advanced lead for further development and the determination of the mechanism of action. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.12.090