| 168050-48-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 168050-48-4
• 化学式: C₃₉H₄₄N₄O₇S
• 分子量: 712.867
• InChiKey: PGAUQEGRZGBNOS-GIWKVKTRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.86
• 重原子数：
  51.0
• 可旋转键数：
  13.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  134.35
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  在 palladium on activated charcoal 乙醇 、 氢气 、 N,N-二异丙基乙胺 、 乙酰氯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-Carbamimidoyl-piperidine-4-carboxylic acid {(S)-1-[(S)-3-hydroxy-2-(naphthalene-2-sulfonylamino)-propionyl]-pyrrolidin-2-ylmethyl}-amide
  参考文献：
  名称：

  Thrombin active site inhibitors: chemical synthesis, in vitro and in vivo pharmacological profile of a novel and selective agent BMS-189090 and analogues

  摘要：

  A series of structurally novel small molecule inhibitors of human alpha -thrombin was prepared to elucidate their structure-activity relationships (SAR), selectivity and activity in vivo. BMS-189090 (5) is identified as a potent, selective, and reversible inhibitor of human alpha -thrombin that is efficacious in vivo in a mice lethality model, and in inhibiting both arterial and venous thrombosis in a rat model. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00664-3
• 作为产物：
  描述：

  [(S)-2-((S)-2-Azidomethyl-pyrrolidin-1-yl)-1-benzyloxymethyl-2-oxo-ethyl]-carbamic acid tert-butyl ester 在 palladium on activated charcoal N-甲基吗啉 、 氢气 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 、 三氟乙酸 作用下， 以 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Thrombin active site inhibitors: chemical synthesis, in vitro and in vivo pharmacological profile of a novel and selective agent BMS-189090 and analogues

  摘要：

  A series of structurally novel small molecule inhibitors of human alpha -thrombin was prepared to elucidate their structure-activity relationships (SAR), selectivity and activity in vivo. BMS-189090 (5) is identified as a potent, selective, and reversible inhibitor of human alpha -thrombin that is efficacious in vivo in a mice lethality model, and in inhibiting both arterial and venous thrombosis in a rat model. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00664-3