[[3-(2'-tert-Butylsulfamoyl-biphenyl-4-yl)-propyl]-(3-cyano-phenyl)-amino]-acetic acid methyl ester | 195719-06-3

• 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: [[3-(2'-tert-Butylsulfamoyl-biphenyl-4-yl)-propyl]-(3-cyano-phenyl)-amino]-acetic acid methyl ester
• 英文别名: methyl 2-[N-[3-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]propyl]-3-cyanoanilino]acetate
• CAS: 195719-06-3
• 化学式: C₂₉H₃₃N₃O₄S
• 分子量: 519.665
• InChiKey: ZKLSHCUNXGEOPL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  37
• 可旋转键数：
  12
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  108
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  [[3-(2'-tert-Butylsulfamoyl-biphenyl-4-yl)-propyl]-(3-cyano-phenyl)-amino]-acetic acid methyl ester 在 三氟乙酸 作用下， 生成 {(3-Cyano-phenyl)-[3-(2'-sulfamoyl-biphenyl-4-yl)-propyl]-amino}-acetic acid methyl ester
  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：

  methyl 2-(N-[(E)-3-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]prop-2-enyl]-3-cyanoanilino)acetate 在 palladium on activated charcoal 氢气 作用下， 以 甲醇 为溶剂， 生成 [[3-(2'-tert-Butylsulfamoyl-biphenyl-4-yl)-propyl]-(3-cyano-phenyl)-amino]-acetic acid methyl ester
  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

文献信息

• M-AMIDINO PHENYL ANALOGS AS FACTOR Xa INHIBITORS
  申请人：Bristol-Myers Squibb Pharma Company

  公开号：EP0892780B1

  公开（公告）日：2002-11-20