(S)-Pyrrolidine-2-carboxylic acid (2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide | 391663-30-2

• 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)-Pyrrolidine-2-carboxylic acid (2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide
• 英文别名: (2S)-N-[4-[2-(tert-butylsulfamoyl)phenyl]phenyl]pyrrolidine-2-carboxamide
• CAS: 391663-30-2
• 化学式: C₂₁H₂₇N₃O₃S
• 分子量: 401.53
• InChiKey: ZCZVNKWIPGXGKU-SFHVURJKSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  95.7
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-氰基苯甲酸 、 (S)-Pyrrolidine-2-carboxylic acid (2'-tert-butylsulfamoyl-biphenyl-4-yl)-amide 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  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
• 作为产物：
  描述：

  2-(4-氨基苯基)-N-叔丁基苯磺酰胺 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 、 三氟乙酸 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 (S)-Pyrrolidine-2-carboxylic acid (2'-tert-butylsulfamoyl-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

• Cyclic amino acid derivatives
  申请人：——

  公开号：US20030176465A1

  公开（公告）日：2003-09-18

  Novel compounds of the formula I 1 in which R 1 , R 2 , R 2′ , R 2″ , R 3 , R 4 , R 5 , R 5′ , R 5″ , R 5′″ , R 5″″ , X, Y, U, V and W are as defined in Patent claim 1, are inhibitors of coagulation factors Xa and VIIa and can be employed fr the treatment of thromboses, myocardilal infarction, arteriosclerosis, inflammation, apoplexia, angina pectoris, restenosis after angioplasty, claudicatio intermittens, tumours, tumour diseases and/or tumour metastases.

  化合物I1的新颖化合物，其中R1、R2、R2'、R2"、R3、R4、R5、R5'、R5"、R5'"、R5""、X、Y、U、V和W的定义如专利权利要求书中所述，是凝血因子Xa和VIIa的抑制剂，可用于治疗血栓、心肌梗塞、动脉硬化、炎症、中风、心绞痛、血管成形术后再狭窄、间歇性跛行、肿瘤、肿瘤疾病和/或肿瘤转移。
• 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.