7-[2-(3-Carbamimidoyl-phenylamino)-acetylamino]-heptanoic acid tert-butyl ester | 1026842-98-7

• 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: 7-[2-(3-Carbamimidoyl-phenylamino)-acetylamino]-heptanoic acid tert-butyl ester
• 英文别名: tert-butyl 7-[[2-(3-carbamimidoylanilino)acetyl]amino]heptanoate
• CAS: 1026842-98-7
• 化学式: C₂₀H₃₂N₄O₃
• 分子量: 376.499
• InChiKey: URRADPSNFTWWOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  27
• 可旋转键数：
  13
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  117
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  7-[2-(3-Carbamimidoyl-phenylamino)-acetylamino]-heptanoic acid tert-butyl ester 在 potassium carbonate 作用下， 以 四氢呋喃 为溶剂， 反应 88.0h， 生成 7-[2-(3-Carbamimidoyl-phenylamino)-acetylamino]-heptanoic acid; compound with trifluoro-acetic acid
  参考文献：
  名称：

  Use of Conformationally Restricted Benzamidines as Arginine Surrogates in the Design of Platelet GPIIb-IIIa Receptor Antagonists

  摘要：

  The use of 5,6-bicyclic amidines as arginine surrogates in the design of a novel class of potent platelet glycoprotein IIb-IIIa receptor (GPIIb-IIIa) antagonists is described. The additional conformational restriction offered by the bicyclic nucleus results in 20-400-fold increases in potency compared to the freely flexible, acyclic benzamidine counterpart. The design, synthesis, structure-activity relationships (SAR), and in vitro activity of this novel class of GPIIb-IIIa antagonists are presented.

  DOI：

  10.1021/jm970020k
• 作为产物：
  描述：

  间氨基苯甲腈 在 吡啶 、 4-二甲氨基吡啶 、 TEA 、 硫化氢 、 ammonium acetate 、 potassium carbonate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 、 三氟乙酸 、 碘甲烷 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 98.0h， 生成 7-[2-(3-Carbamimidoyl-phenylamino)-acetylamino]-heptanoic acid tert-butyl ester
  参考文献：
  名称：

  Use of Conformationally Restricted Benzamidines as Arginine Surrogates in the Design of Platelet GPIIb-IIIa Receptor Antagonists

  摘要：

  The use of 5,6-bicyclic amidines as arginine surrogates in the design of a novel class of potent platelet glycoprotein IIb-IIIa receptor (GPIIb-IIIa) antagonists is described. The additional conformational restriction offered by the bicyclic nucleus results in 20-400-fold increases in potency compared to the freely flexible, acyclic benzamidine counterpart. The design, synthesis, structure-activity relationships (SAR), and in vitro activity of this novel class of GPIIb-IIIa antagonists are presented.

  DOI：

  10.1021/jm970020k