4-O-[[(3aR,4R,6R,6aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl] butanedioate | 1246280-93-2

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 2-芳基苯并呋喃类黄酮
• 英文名称: 4-O-[[(3aR,4R,6R,6aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl] butanedioate
• CAS: 1246280-93-2
• 化学式: C₃₇H₄₁FN₆O₁₂S
• 分子量: 812.83
• InChiKey: KHKUSHBQGGXKHF-UETQYXGNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  57
• 可旋转键数：
  17
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  242
• 氢给体数：
  2
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  4-O-[[(3aR,4R,6R,6aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl] butanedioate 在 dowex 50wx8-100 作用下， 以 甲醇 、 水 为溶剂， 反应 16.0h， 生成 4-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl] butanedioate
  参考文献：
  名称：

  Design and synthesis of HCV agents with sequential triple inhibitory potentials

  摘要：

  The union of HCV-796, a potent selective HCV NS5B polymerase inhibitor, and Ribavirin, a molecule with activities against a wide spectrum of viruses, resulted in a class of new anti-HCV agents with a sequential triple inhibitory mechanism. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.156
• 作为产物：
  描述：

  4-(2-(N-(5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)benzofuran-6-yl)methylsulfonamido)ethoxy)-4-oxobutanoic acid 、 1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d]-[1,3]dioxol-4-yl]-1,2,4-triazole-3-carboxamide 在 N,N'-二环己基碳二亚胺 作用下， 以 吡啶 为溶剂， 反应 3.0h， 生成 4-O-[[(3aR,4R,6R,6aR)-4-(3-carbamoyl-1,2,4-triazol-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl] 1-O-[2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl] butanedioate
  参考文献：
  名称：

  Design and synthesis of HCV agents with sequential triple inhibitory potentials

  摘要：

  The union of HCV-796, a potent selective HCV NS5B polymerase inhibitor, and Ribavirin, a molecule with activities against a wide spectrum of viruses, resulted in a class of new anti-HCV agents with a sequential triple inhibitory mechanism. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.156

文献信息

• Design and synthesis of HCV agents with sequential triple inhibitory potentials
  作者：Tianmin Zhu、Mahdi B. Fawzi、Michael Flint、Fangming Kong、Jan Szeliga、Russ Tsao、Anita Y.M. Howe、Weitao Pan

  DOI：10.1016/j.bmcl.2010.06.156

  日期：2010.9

  The union of HCV-796, a potent selective HCV NS5B polymerase inhibitor, and Ribavirin, a molecule with activities against a wide spectrum of viruses, resulted in a class of new anti-HCV agents with a sequential triple inhibitory mechanism. (C) 2010 Elsevier Ltd. All rights reserved.