7-[2-(4-Thiocarbamoyl-phenoxy)-acetylamino]-heptanoic acid tert-butyl ester | 1026171-15-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 7-[2-(4-Thiocarbamoyl-phenoxy)-acetylamino]-heptanoic acid tert-butyl ester
• 英文别名: Tert-butyl 7-[[2-(4-carbamothioylphenoxy)acetyl]amino]heptanoate
• CAS: 1026171-15-2
• 化学式: C₂₀H₃₀N₂O₄S
• 分子量: 394.535
• InChiKey: ADQUGTWJAIPEIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 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：
  123
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  7-[2-(4-Thiocarbamoyl-phenoxy)-acetylamino]-heptanoic acid tert-butyl ester 在 ammonium acetate 、 potassium carbonate 、 碘甲烷 作用下， 生成 7-{2-[4-(tert-Butoxycarbonylamino-imino-methyl)-phenoxy]-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
• 作为产物：
  描述：

  (4-氰基苯氧基)乙酸 在 吡啶 、 4-二甲氨基吡啶 、 硫化氢 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 、 N,N-二异丙基乙胺 作用下， 生成 7-[2-(4-Thiocarbamoyl-phenoxy)-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