(E)-4-Cyclopropyl-1,1,1-trifluoro-2-(2-methoxy-pyridin-3-yl)-but-3-en-2-ol | 335665-96-8

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (E)-4-Cyclopropyl-1,1,1-trifluoro-2-(2-methoxy-pyridin-3-yl)-but-3-en-2-ol
• CAS: 335665-96-8
• 化学式: C₁₃H₁₄F₃NO₂
• 分子量: 273.255
• InChiKey: VBENJJBUWVMJQG-VOTSOKGWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.81
• 重原子数：
  19.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  42.35
• 氢给体数：
  1.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (E)-4-Cyclopropyl-1,1,1-trifluoro-2-(2-methoxy-pyridin-3-yl)-but-3-en-2-ol 在 碘代三甲硅烷 、 sodium hydride 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 3-((E)-1-Benzyloxy-3-cyclopropyl-1-trifluoromethyl-allyl)-1H-pyridin-2-one
  参考文献：
  名称：

  Trifluoromethyl-containing 3-alkoxymethyl- and 3-aryloxymethyl-2-pyridinones are potent inhibitors of hIV-1 non-nucleoside reverse transcriptase

  摘要：

  3-Alkoxymethyl- and 3-aryloxymethyl-2-pyridinones were synthesized and evaluated for activity as non-nucleoside reverse transcriptase inhibitors (NNRTIs) of HIV-I. It was found that several compounds were potent inhibitors of HIV-I with the most potent compound 24 exhibiting an IC90 = 32 nM. Compound 24 also possessed a potent resistance profile as demonstrated by submicromolar IC(90)s against several clinically meaningful mutant virus strains. (C) 2001 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00662-4
• 作为产物：
  描述：

  2,2,2-三氟-1-(2-甲氧基-3-吡啶基)乙酮 在 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 为溶剂， 生成 (E)-4-Cyclopropyl-1,1,1-trifluoro-2-(2-methoxy-pyridin-3-yl)-but-3-en-2-ol
  参考文献：
  名称：

  Trifluoromethyl-containing 3-alkoxymethyl- and 3-aryloxymethyl-2-pyridinones are potent inhibitors of hIV-1 non-nucleoside reverse transcriptase

  摘要：

  3-Alkoxymethyl- and 3-aryloxymethyl-2-pyridinones were synthesized and evaluated for activity as non-nucleoside reverse transcriptase inhibitors (NNRTIs) of HIV-I. It was found that several compounds were potent inhibitors of HIV-I with the most potent compound 24 exhibiting an IC90 = 32 nM. Compound 24 also possessed a potent resistance profile as demonstrated by submicromolar IC(90)s against several clinically meaningful mutant virus strains. (C) 2001 DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00662-4