{(3-Carbamimidoyl-phenyl)-[2-(2''-sulfamoyl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid methyl ester; TFA | 220666-89-7

• 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: {(3-Carbamimidoyl-phenyl)-[2-(2''-sulfamoyl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid methyl ester; TFA
• 英文别名: methyl 2-[3-carbamimidoyl-N-[2-[4-(2-sulfamoylphenyl)phenoxy]ethyl]anilino]acetate
• CAS: 220666-89-7
• 化学式: C₂₄H₂₆N₄O₅S
• 分子量: 482.56
• InChiKey: INZSBUMWJYKGJR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  34
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  157
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  异丙醇 、 {(3-Carbamimidoyl-phenyl)-[2-(2''-sulfamoyl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid methyl ester; TFA 在 titanium(IV) isopropylate 作用下， 生成 {(3-Carbamimidoyl-phenyl)-[2-(2''-sulfamoyl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid isopropyl ester; TFA
  参考文献：
  名称：

  Preparation of meta-amidino-N,N-disubstituted anilines as potent inhibitors of coagulation factor Xa

  摘要：

  The serine protease factor Xa is a critical enzyme in the blood coagulation cascade. Recently, the inhibition of factor Xa has begun to emerge as an attractive strategy for the discovery of novel antithrombotic agents. Here we describe a series of meta-amidino-N,N-disubstituted anilines as structurally simple and very potent inhibitors of factor Xa. (C) 1998 The DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00574-5
• 作为产物：
  描述：

  1-(2-溴氧基)-4-溴苯 在 盐酸 、 四(三苯基膦)钯 、 四丁基溴化铵 、 碳酸氢铵 、 sodium carbonate 、 potassium carbonate 、 三氟乙酸 作用下， 以 水 、 N,N-二甲基甲酰胺 、 苯 为溶剂， 生成 {(3-Carbamimidoyl-phenyl)-[2-(2''-sulfamoyl-biphenyl-4-yloxy)-ethyl]-amino}-acetic acid methyl ester; TFA
  参考文献：
  名称：

  Preparation of meta-amidino-N,N-disubstituted anilines as potent inhibitors of coagulation factor Xa

  摘要：

  The serine protease factor Xa is a critical enzyme in the blood coagulation cascade. Recently, the inhibition of factor Xa has begun to emerge as an attractive strategy for the discovery of novel antithrombotic agents. Here we describe a series of meta-amidino-N,N-disubstituted anilines as structurally simple and very potent inhibitors of factor Xa. (C) 1998 The DuPont Pharmaceuticals Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00574-5