| 162167-93-3

• 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: 162167-93-3
• 化学式: C₃₆H₅₆N₆O₈
• 分子量: 700.876
• InChiKey: ZEVJGLFEHZHBCB-SXOMAYOGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.76
• 重原子数：
  50.0
• 可旋转键数：
  7.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  167.97
• 氢给体数：
  3.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 N-[[1-(Aminoiminomethyl)-4-piperidinyl]methyl]-1-D-phenylalanyl-L-prolinamide
  参考文献：
  名称：

  Molecular design and structure–Activity relationships leading to the potent, selective, and orally active thrombin active site inhibitor BMS-189664

  摘要：

  A series of structurally novel small molecule inhibitors of human alpha -thrombin was prepared to elucidate their structure-activity relationships (SARs), selectivity and activity in vivo. BMS-189664 (3) is identified as a potent, selective, and orally active reversible inhibitor of human alpha -thrombin which is efficacious in vivo in a mouse lethality model, and at inhibiting both arterial and venous thrombosis in cynomolgus monkey models. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00667-9
• 作为产物：
  描述：

  4-氨甲基哌啶 在 N-甲基吗啉 、 potassium hydrogensulfate 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 生成
  参考文献：
  名称：

  Molecular design and structure–Activity relationships leading to the potent, selective, and orally active thrombin active site inhibitor BMS-189664

  摘要：

  A series of structurally novel small molecule inhibitors of human alpha -thrombin was prepared to elucidate their structure-activity relationships (SARs), selectivity and activity in vivo. BMS-189664 (3) is identified as a potent, selective, and orally active reversible inhibitor of human alpha -thrombin which is efficacious in vivo in a mouse lethality model, and at inhibiting both arterial and venous thrombosis in cynomolgus monkey models. (C) 2001 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00667-9