N-((S)-1-Carbamimidoyl-2-ethoxy-piperidin-3-yl)-2-(3-methyl-2,6-dioxo-5-phenylmethanesulfonylamino-3,6-dihydro-2H-pyrimidin-1-yl)-acetamide | 195315-39-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N-((S)-1-Carbamimidoyl-2-ethoxy-piperidin-3-yl)-2-(3-methyl-2,6-dioxo-5-phenylmethanesulfonylamino-3,6-dihydro-2H-pyrimidin-1-yl)-acetamide
• 英文别名: 2-[5-(benzylsulfonylamino)-3-methyl-2,6-dioxopyrimidin-1-yl]-N-[(3S)-1-carbamimidoyl-2-ethoxypiperidin-3-yl]acetamide
• CAS: 195315-39-0
• 化学式: C₂₂H₃₁N₇O₆S
• 分子量: 521.597
• InChiKey: SZANDHKFQNGYNN-DJZRFWRSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.67
• 重原子数：
  36.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  181.61
• 氢给体数：
  4.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  N-((S)-1-Carbamimidoyl-2-ethoxy-piperidin-3-yl)-2-(3-methyl-2,6-dioxo-5-phenylmethanesulfonylamino-3,6-dihydro-2H-pyrimidin-1-yl)-acetamide 在 盐酸 作用下， 生成 N-((S)-1-Carbamimidoyl-2-hydroxy-piperidin-3-yl)-2-(3-methyl-2,6-dioxo-5-phenylmethanesulfonylamino-3,6-dihydro-2H-pyrimidin-1-yl)-acetamide
  参考文献：
  名称：

  Design and synthesis of a novel class of thrombin inhibitors incorporating heterocyclic dipeptide surrogates

  摘要：

  Several potent and selective inhibitors of thrombin incorporating novel heterocyclic peptide surrogates in the P-3-P-2 position of peptidyl argininals have been discovered. Illustrated in this article are three classes of heterocycles: pyridones, uracils, and pyrimidinones. The synthesis and biological activities of these unique aromatic heterocyclic derivatives are reported herein. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00258-8
• 作为产物：
  描述：

  2-(3-methyl-2,6-dioxo-5-((phenylmethyl)sulfonamido)-3,6-dihydropyrimidin-1(2H)-yl)acetic acid 在 palladium on activated charcoal N-甲基吗啉 、 氢气 、 1-羟基苯并三唑 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 乙醇 、 水 、 溶剂黄146 、 乙腈 为溶剂， 生成 N-((S)-1-Carbamimidoyl-2-ethoxy-piperidin-3-yl)-2-(3-methyl-2,6-dioxo-5-phenylmethanesulfonylamino-3,6-dihydro-2H-pyrimidin-1-yl)-acetamide
  参考文献：
  名称：

  Design and synthesis of a novel class of thrombin inhibitors incorporating heterocyclic dipeptide surrogates

  摘要：

  Several potent and selective inhibitors of thrombin incorporating novel heterocyclic peptide surrogates in the P-3-P-2 position of peptidyl argininals have been discovered. Illustrated in this article are three classes of heterocycles: pyridones, uracils, and pyrimidinones. The synthesis and biological activities of these unique aromatic heterocyclic derivatives are reported herein. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00258-8