3-[6-(4-Cyano-benzyloxy)-1-oxo-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenyl-propionic acid tert-butyl ester | 181073-63-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯氮卓类
• 英文名称: 3-[6-(4-Cyano-benzyloxy)-1-oxo-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenyl-propionic acid tert-butyl ester
• CAS: 181073-63-2
• 化学式: C₃₀H₃₀N₂O₄
• 分子量: 482.579
• InChiKey: NZWTXWOXIMORCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.61
• 重原子数：
  36.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  79.63
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  3-[6-(4-Cyano-benzyloxy)-1-oxo-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenyl-propionic acid tert-butyl ester 生成 3-[6-(4-Carbamimidoyl-benzyloxy)-1-oxo-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenyl-propionic acid; compound with trifluoro-acetic acid
  参考文献：
  名称：

  Dihydroisoquinolone RGD mimics. Exploration of the aspartate isostere

  摘要：

  Disubstituted 3,4-dihydroisoquinolones that contain an ether-linked benzamidine at C-6 and a beta-substituted aspartate mimic at C-2 offer enhanced affinity for GPIIb-IIIa relative to the non-substituted isoquinolone propionate. Alkyl substituents afforded a 10-fold increase in intrinsic activity while aryl substituents yielded a 40-fold improvement. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10014-2
• 作为产物：
  描述：

  Tert-butyl 3-(1-oxo-6-phenylmethoxy-3,4-dihydroisoquinolin-2-yl)-3-phenylpropanoate 在 palladium on activated charcoal 氢气 、 potassium carbonate 作用下， 生成 3-[6-(4-Cyano-benzyloxy)-1-oxo-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenyl-propionic acid tert-butyl ester
  参考文献：
  名称：

  Dihydroisoquinolone RGD mimics. Exploration of the aspartate isostere

  摘要：

  Disubstituted 3,4-dihydroisoquinolones that contain an ether-linked benzamidine at C-6 and a beta-substituted aspartate mimic at C-2 offer enhanced affinity for GPIIb-IIIa relative to the non-substituted isoquinolone propionate. Alkyl substituents afforded a 10-fold increase in intrinsic activity while aryl substituents yielded a 40-fold improvement. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)10014-2