N-[4-(N-Boc-isoindolin-5-yl)amino-4-oxobutyryl]-D,L-β-(3,4-methylenedioxyphenyl)-β-alanine | 945488-78-8

• 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: N-[4-(N-Boc-isoindolin-5-yl)amino-4-oxobutyryl]-D,L-β-(3,4-methylenedioxyphenyl)-β-alanine
• CAS: 945488-78-8
• 化学式: C₂₇H₃₁N₃O₈
• 分子量: 525.558
• InChiKey: OQMBGOWTXNXQTB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.72
• 重原子数：
  38.0
• 可旋转键数：
  8.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  143.5
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N-[4-(N-Boc-isoindolin-5-yl)amino-4-oxobutyryl]-D,L-β-(3,4-methylenedioxyphenyl)-β-alanine 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 1.0h， 以95%的产率得到N-[4-(isoindolin-5-yl)amino-4-oxobutyryl]-D,L-β-(3,4-methylenedioxyphenyl)-β-alanine hydrochloride
  参考文献：
  名称：

  4-(Isoindolin-5-yl)amino-4-oxobutyryl-β-alkoxyphenyl-β-alanines, new RGDF mimetics. Synthesis, affinity to fibrinogen receptors, antiaggregatory properties, and their correlation with the hydrophobicity

  摘要：

  A new series of RGDF mimetics, derivatives of 4-(isoindolin-5-yl)amino-4-oxobutanoic acid, was synthesized. The compounds obtained inhibit efficiently the thrombocytes aggregation in experiments in vitro; their biological targets are fibrinogen receptors. The antiaggregatory activity and the affinity correlate with the hydrophobicity of the compounds.

  DOI：

  10.1134/s1070428006080124
• 作为产物：
  描述：

  N-叔丁氧羰基-5-氨基异吲哚啉 在 palladium on activated charcoal 一水合肼 、 三乙胺 、 氯甲酸异丁酯 作用下， 以 1,4-二氧六环 、 氯仿 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.5h， 生成 N-[4-(N-Boc-isoindolin-5-yl)amino-4-oxobutyryl]-D,L-β-(3,4-methylenedioxyphenyl)-β-alanine
  参考文献：
  名称：

  4-(Isoindolin-5-yl)amino-4-oxobutyryl-β-alkoxyphenyl-β-alanines, new RGDF mimetics. Synthesis, affinity to fibrinogen receptors, antiaggregatory properties, and their correlation with the hydrophobicity

  摘要：

  A new series of RGDF mimetics, derivatives of 4-(isoindolin-5-yl)amino-4-oxobutanoic acid, was synthesized. The compounds obtained inhibit efficiently the thrombocytes aggregation in experiments in vitro; their biological targets are fibrinogen receptors. The antiaggregatory activity and the affinity correlate with the hydrophobicity of the compounds.

  DOI：

  10.1134/s1070428006080124