(S)-2-Amino-N-((1S,2S,4S)-1-cyclohexylmethyl-2,4-dihydroxy-5-methyl-hexyl)-3-(1H-imidazol-4-yl)-propionamide | 146682-55-5

• 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: (S)-2-Amino-N-((1S,2S,4S)-1-cyclohexylmethyl-2,4-dihydroxy-5-methyl-hexyl)-3-(1H-imidazol-4-yl)-propionamide
• CAS: 146682-55-5
• 化学式: C₂₀H₃₆N₄O₃
• 分子量: 380.531
• InChiKey: VZPPXYWZIPLEOK-VJANTYMQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  27.0
• 可旋转键数：
  10.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.8
• 拓扑面积：
  124.26
• 氢给体数：
  5.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  异喹啉-3-甲酸 、 (S)-2-Amino-N-((1S,2S,4S)-1-cyclohexylmethyl-2,4-dihydroxy-5-methyl-hexyl)-3-(1H-imidazol-4-yl)-propionamide 在 1-羟基苯并三唑 、 N,N'-二环己基碳二亚胺 作用下， 生成 N-[(2S)-1-[[(2S,3S,5S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]isoquinoline-3-carboxamide
  参考文献：
  名称：

  Novel low molecular renin inhibitors which show good oral blood pressure lowering effects in marmosets

  摘要：

  A series of low molecular renin inhibitors (molecular weight < 600) were prepared and their biological activities were evaluated. The inhibitors containing indole-2-carbonyl moieties at the P3 position and 2-amino-3,5-anti-diol fragment at the Pl-Pl' position showed renin inhibitory activities with IC50 of 10 (-8) M order and good blood pressure lowering effects after oral administration to sodium-depleted marmosets, (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00323-5
• 作为产物：
  描述：

  (2S,3S,5S)-2-amino-1-cyclohexyl-6-methyl-3,5-heptanediol 在 palladium on activated charcoal 二苯基磷酸 、 氢气 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 (S)-2-Amino-N-((1S,2S,4S)-1-cyclohexylmethyl-2,4-dihydroxy-5-methyl-hexyl)-3-(1H-imidazol-4-yl)-propionamide
  参考文献：
  名称：

  Novel low molecular renin inhibitors which show good oral blood pressure lowering effects in marmosets

  摘要：

  A series of low molecular renin inhibitors (molecular weight < 600) were prepared and their biological activities were evaluated. The inhibitors containing indole-2-carbonyl moieties at the P3 position and 2-amino-3,5-anti-diol fragment at the Pl-Pl' position showed renin inhibitory activities with IC50 of 10 (-8) M order and good blood pressure lowering effects after oral administration to sodium-depleted marmosets, (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00323-5