1-Cyclopentyl-3-(3-fluoro-4-methoxyphenyl)propan-1-one | 909416-49-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1-Cyclopentyl-3-(3-fluoro-4-methoxyphenyl)propan-1-one
• 英文别名: 1-cyclopentyl-3-(3-fluoro-4-methoxyphenyl)propan-1-one
• CAS: 909416-49-5
• 化学式: C₁₅H₁₉FO₂
• mdl: MFCD26367746
• 分子量: 250.313
• InChiKey: WVTQJNIIWHJEIL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  18
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.533
• 拓扑面积：
  26.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  1-Cyclopentyl-3-(3-fluoro-4-methoxyphenyl)propan-1-one 在 sodium hydroxide 、 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 生成 6-Cyclopentyl-6-[2-(3-fluoro-4-methoxy-phenyl)-ethyl]-dihydro-pyran-2,4-dione
  参考文献：
  名称：

  Identification and structure-based optimization of novel dihydropyrones as potent HCV RNA polymerase inhibitors

  摘要：

  A novel class of non-nucleoside HCV NS5B polymerase inhibitors has been identified from screening. A co-crystal structure revealed an allosteric binding site in the protein that required a unique conformational change to accommodate inhibitor binding. Herein we report the structure-activity relationships (SARs) of this novel class of dihydropyrone-containing compounds that show potent inhibitory activities against the HCV RNA polymerase in biochemical assays.

  DOI：

  10.1016/j.bmcl.2006.06.065
• 作为产物：
  描述：

  3-(3-氟-4-甲基苯基)-丙酸 在 三苯基膦 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 1-Cyclopentyl-3-(3-fluoro-4-methoxyphenyl)propan-1-one
  参考文献：
  名称：

  Identification and structure-based optimization of novel dihydropyrones as potent HCV RNA polymerase inhibitors

  摘要：

  A novel class of non-nucleoside HCV NS5B polymerase inhibitors has been identified from screening. A co-crystal structure revealed an allosteric binding site in the protein that required a unique conformational change to accommodate inhibitor binding. Herein we report the structure-activity relationships (SARs) of this novel class of dihydropyrone-containing compounds that show potent inhibitory activities against the HCV RNA polymerase in biochemical assays.

  DOI：

  10.1016/j.bmcl.2006.06.065

文献信息

• Identification and structure-based optimization of novel dihydropyrones as potent HCV RNA polymerase inhibitors
  作者：Hui Li、John Tatlock、Angelica Linton、Javier Gonzalez、Allen Borchardt、Peter Dragovich、Tanya Jewell、Tom Prins、Ru Zhou、Julie Blazel、Hans Parge、Robert Love、Michael Hickey、Chau Doan、Stephanie Shi、Rohit Duggal、Cristina Lewis、Shella Fuhrman

  DOI：10.1016/j.bmcl.2006.06.065

  日期：2006.9

  A novel class of non-nucleoside HCV NS5B polymerase inhibitors has been identified from screening. A co-crystal structure revealed an allosteric binding site in the protein that required a unique conformational change to accommodate inhibitor binding. Herein we report the structure-activity relationships (SARs) of this novel class of dihydropyrone-containing compounds that show potent inhibitory activities against the HCV RNA polymerase in biochemical assays.