(2S,4S,5R)-5-Furan-2-yl-2-isobutyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2S,4S,5R)-5-Furan-2-yl-2-isobutyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
• 英文别名: (2S,4S,5R)-5-(2-furyl)-2-isobutyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid；(2S,4S,5R)-5-(furan-2-yl)-2-(2-methylpropyl)-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
• 化学式: C₂₂H₂₂F₃NO₆
• 分子量: 453.415
• InChiKey: GAHQMKZTPHTFJV-XPIZARPCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  108
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  糠醛 、 丙烯酸叔丁酯 、 4-三氟甲基苯甲酰氯 、 alkaline earth salt of/the/ methylsulfuric acid 生成 (2S,4S,5R)-5-Furan-2-yl-2-isobutyl-1-(4-trifluoromethyl-benzoyl)-pyrrolidine-2,4-dicarboxylic acid
  参考文献：
  名称：

  Identification of small molecule inhibitors of the hepatitis C virus RNA-dependent RNA polymerase from a pyrrolidine combinatorial mixture

  摘要：

  HTS of the compound collection for inhibition of the HCV RNA dependent RNA polymerase identified two 168 member N-acyl pyrrolidine combinatorial mixture hits. Deconvolution and expansion of these mixtures by solid phase synthesis to establish initial SAR and identify a potent inhibitor is reported. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.01.076

文献信息

• Identification of small molecule inhibitors of the hepatitis C virus RNA-dependent RNA polymerase from a pyrrolidine combinatorial mixture
  作者：George Burton、Thomas W. Ku、Thomas J. Carr、Terry Kiesow、Robert T. Sarisky、Juili Lin-Goerke、Audrey Baker、David L. Earnshaw、Glenn A. Hofmann、Richard M. Keenan、Dashyant Dhanak

  DOI：10.1016/j.bmcl.2005.01.076

  日期：2005.3

  HTS of the compound collection for inhibition of the HCV RNA dependent RNA polymerase identified two 168 member N-acyl pyrrolidine combinatorial mixture hits. Deconvolution and expansion of these mixtures by solid phase synthesis to establish initial SAR and identify a potent inhibitor is reported. (c) 2005 Elsevier Ltd. All rights reserved.