methyl (2S,4S)-4-fluoro-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]pyrrolidine-1-carboxylate | 1250262-89-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: methyl (2S,4S)-4-fluoro-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]pyrrolidine-1-carboxylate
• 英文别名: methyl (2S,4S)-4-fluoro-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]pyrrolidine-1-carboxylate
• CAS: 1250262-89-5
• 化学式: C₁₉H₂₀F₂N₄O₅
• 分子量: 422.388
• InChiKey: QBJQWIQAJVYVTJ-STQMWFEESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  30
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  112
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  N-[(4-fluorophenyl)methyl]-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-5-hydroxy-1-methyl-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid 、 氯甲酸甲酯 在 三乙胺 作用下， 以 水 、 乙腈 为溶剂， 生成 methyl (2S,4S)-4-fluoro-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxo-pyrimidin-2-yl]pyrrolidine-1-carboxylate
  参考文献：
  名称：

  Development of 2-pyrrolidinyl-N-methyl pyrimidones as potent and orally bioavailable HIV integrase inhibitors

  摘要：

  A series of 2-pyrrolidinyl-N-methyl pyrimidones HIV integrase inhibitors has been explored leading to the identification of derivative 13, which showed high activity at inhibiting viral replication in cell culture, favorable pharmacokinetic profile in two preclinical species, and an attractive profile against a panel of HIV-integrase mutants. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.042