(S)-1-(3-Carbamimidoyl-benzoyl)-pyrrolidine-2-carboxylic acid (2'-sulfamoyl-biphenyl-4-yl)-amide

• 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: (S)-1-(3-Carbamimidoyl-benzoyl)-pyrrolidine-2-carboxylic acid (2'-sulfamoyl-biphenyl-4-yl)-amide
• 英文别名: (2S)-1-(3-carbamimidoylbenzoyl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrrolidine-2-carboxamide
• 化学式: C₂₅H₂₅N₅O₄S
• 分子量: 491.571
• InChiKey: SPIKQPNIMADOAR-NRFANRHFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  168
• 氢给体数：
  4
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  (S)-1-(3-Carbamimidoyl-benzoyl)-pyrrolidine-2-carboxylic acid (2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide 在 三氟乙酸 作用下， 生成 (S)-1-(3-Carbamimidoyl-benzoyl)-pyrrolidine-2-carboxylic acid (2'-sulfamoyl-biphenyl-4-yl)-amide
  参考文献：
  名称：

  Design, Synthesis, and SAR of Amino Acid Derivatives as Factor Xa Inhibitors

  摘要：

  A series of potent and selective factor Xa inhibitors was synthesized using various readily available amino acids as central templates. The most potent compound displays IC50 of 3 nM. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00585-6

文献信息

• Design, Synthesis, and SAR of Amino Acid Derivatives as Factor Xa Inhibitors
  作者：Ting Su、Yanhong Wu、Brandon Doughan、Zhaozhong J. Jia、John Woolfrey、Brian Huang、Paul Wong、Gary Park、Uma Sinha、Robert M. Scarborough、Bing-yan Zhu

  DOI：10.1016/s0960-894x(01)00585-6

  日期：2001.11

  A series of potent and selective factor Xa inhibitors was synthesized using various readily available amino acids as central templates. The most potent compound displays IC50 of 3 nM. (C) 2001 Elsevier Science Ltd. All rights reserved.