phosphoric acid ((3aR,4R,6R,6aR)-6-(3-carbamoyl-[1,2,4]-triazol-1-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-ylmethyl) ester 2-{[5-cyclopropyl-2-(4-fluorophenyl)-3-methylcarbamoylbenzofuran-6-yl]methanesulfonylamino}ethyl ester | 1246280-90-9

• 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: phosphoric acid ((3aR,4R,6R,6aR)-6-(3-carbamoyl-[1,2,4]-triazol-1-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-ylmethyl) ester 2-{[5-cyclopropyl-2-(4-fluorophenyl)-3-methylcarbamoylbenzofuran-6-yl]methanesulfonylamino}ethyl ester
• 英文别名: [(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 2-[[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl]-methylsulfonylamino]ethyl hydrogen phosphate
• CAS: 1246280-90-9
• 化学式: C₃₃H₃₈FN₆O₁₂PS
• 分子量: 792.736
• InChiKey: JFCCBRCDCPUAAT-SLXDEKLDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.3
• 重原子数：
  54
• 可旋转键数：
  14
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  245
• 氢给体数：
  3
• 氢受体数：
  16

反应信息

• 作为反应物：
  描述：

  phosphoric acid ((3aR,4R,6R,6aR)-6-(3-carbamoyl-[1,2,4]-triazol-1-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-ylmethyl) ester 2-{[5-cyclopropyl-2-(4-fluorophenyl)-3-methylcarbamoylbenzofuran-6-yl]methanesulfonylamino}ethyl ester 在 dowex 50wx8-100 作用下， 以 甲醇 、 水 为溶剂， 反应 16.0h， 以9 mg的产率得到phosphoric acid ((2R,3S,4R,5R)-5-(3-carbamoyl-[1,2,4]-triazol-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-ylmethyl) ester 2-{[5-cyclopropyl-2-(4-fluorophenyl)-3-methylcarbamoylbenzofuran-6-yl]methanesulfonylamino}ethyl ester
  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：

  2-(N-(5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)benzofuran-6-yl)methylsulfonamido)ethyl dihydrogen phosphate 、 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 phosphoric acid ((3aR,4R,6R,6aR)-6-(3-carbamoyl-[1,2,4]-triazol-1-yl)-2,2-dimethyl-tetrahydro-furo[3,4-d][1,3]dioxol-4-ylmethyl) ester 2-{[5-cyclopropyl-2-(4-fluorophenyl)-3-methylcarbamoylbenzofuran-6-yl]methanesulfonylamino}ethyl ester
  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