2'-tert-Butylsulfamoyl-biphenyl-4-carboxylic acid [2-(3-cyano-phenoxy)-4-methyl-phenyl]-amide | 476352-52-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2'-tert-Butylsulfamoyl-biphenyl-4-carboxylic acid [2-(3-cyano-phenoxy)-4-methyl-phenyl]-amide
• CAS: 476352-52-0
• 化学式: C₃₁H₂₉N₃O₄S
• 分子量: 539.655
• InChiKey: DDQZWUHZXLVQLA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.66
• 重原子数：
  39.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  108.29
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2'-tert-Butylsulfamoyl-biphenyl-4-carboxylic acid [2-(3-cyano-phenoxy)-4-methyl-phenyl]-amide 在 盐酸 、 ammonium acetate 作用下， 以 甲醇 为溶剂， 生成 2''-Sulfamoyl-biphenyl-4-carboxylic acid [2-(3-carbamimidoyl-phenoxy)-4-methyl-phenyl]-amide
  参考文献：
  名称：

  Design, synthesis, and SAR of monobenzamidines and aminoisoquinolines as factor Xa inhibitors

  摘要：

  Monoamidine FXa inhibitors 3 were designed and synthesized. SAR studies and molecular modeling led to the design of conformationally constrained diaryl ethers 4 and 5, as well as benzopyrrolidinone 7 as potent FXa inhibitors. The monoamidines show high efficacy in a DVT model, but lack desirable oral bioavailability. The benzopyrrolidinone-based aminoisoquinolines 8 do not show significant improvement in oral bioavailability. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00234-2
• 作为产物：
  描述：

  2-溴-N-叔丁基苯磺酰胺 在 bis-triphenylphosphine-palladium(II) chloride 、 potassium carbonate 、 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 三乙胺 作用下， 以 1,4-二氧六环 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 2'-tert-Butylsulfamoyl-biphenyl-4-carboxylic acid [2-(3-cyano-phenoxy)-4-methyl-phenyl]-amide
  参考文献：
  名称：

  Design, synthesis, and SAR of monobenzamidines and aminoisoquinolines as factor Xa inhibitors

  摘要：

  Monoamidine FXa inhibitors 3 were designed and synthesized. SAR studies and molecular modeling led to the design of conformationally constrained diaryl ethers 4 and 5, as well as benzopyrrolidinone 7 as potent FXa inhibitors. The monoamidines show high efficacy in a DVT model, but lack desirable oral bioavailability. The benzopyrrolidinone-based aminoisoquinolines 8 do not show significant improvement in oral bioavailability. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00234-2