| 187155-15-3

• 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
• CAS: 187155-15-3
• 化学式: C₃₆H₅₁N₇O₇S
• 分子量: 725.91
• InChiKey: KEAUYMREMATGAX-LATQEDMXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.61
• 重原子数：
  51.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  209.89
• 氢给体数：
  7.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 氢氟酸 、 戴斯-马丁氧化剂 、 苯甲醚 作用下， 生成 N-[3-((5R,18S,20aS)-5-Benzyl-4,7,16,17,20-pentaoxo-icosahydro-3a,6,15,19-tetraaza-cyclopentacyclononadecen-18-yl)-propyl]-guanidine
  参考文献：
  名称：

  Novel thrombin inhibitors that are based on a macrocyclic tripeptide motif

  摘要：

  A series of macrocyclic alpha-keto amides containing the D-Phe-Pro-Arg (fPR) motif were synthesized and evaluated in vitro as inhibitors of human alpha-thrombin and bovine trypsin. Structure-function studies, relating ring size and modifications at the P3 and P1' positions to enzyme inhibition, are described. An X-ray crystallographic study was performed on a ternary complex formed from 3i, thrombin, and hirugen. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00554-9
• 作为产物：
  描述：

  在 4-二甲氨基吡啶 、 双(2-氧代-3-恶唑烷基)次磷酰氯 作用下， 以43%的产率得到
  参考文献：
  名称：

  Novel thrombin inhibitors that are based on a macrocyclic tripeptide motif

  摘要：

  A series of macrocyclic alpha-keto amides containing the D-Phe-Pro-Arg (fPR) motif were synthesized and evaluated in vitro as inhibitors of human alpha-thrombin and bovine trypsin. Structure-function studies, relating ring size and modifications at the P3 and P1' positions to enzyme inhibition, are described. An X-ray crystallographic study was performed on a ternary complex formed from 3i, thrombin, and hirugen. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/s0960-894x(96)00554-9