(S)-2-[3-Bromo-5-(1-ethyl-1-methyl-propyl)-2-oxo-2H-pyrazin-1-yl]-butyric acid ethyl ester | 848612-41-9

• 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-[3-Bromo-5-(1-ethyl-1-methyl-propyl)-2-oxo-2H-pyrazin-1-yl]-butyric acid ethyl ester
• CAS: 848612-41-9
• 化学式: C₁₆H₂₅BrN₂O₃
• 分子量: 373.29
• InChiKey: KMIUAHJOARKSPS-NSHDSACASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  22.0
• 可旋转键数：
  7.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  61.19
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  (S)-2-[3-Bromo-5-(1-ethyl-1-methyl-propyl)-2-oxo-2H-pyrazin-1-yl]-butyric acid ethyl ester 在 lithium hydroxide 、 N,N-二异丙基乙胺 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 四氢呋喃 、 乙酸乙酯 、 N,N-二甲基甲酰胺 为溶剂， 生成 (S)-2-(2-{5-(1-Ethyl-1-methyl-propyl)-3-[(4-methyl-furazan-3-ylmethyl)-amino]-2-oxo-2H-pyrazin-1-yl}-butyrylamino)-succinic acid 4-tert-butyl ester
  参考文献：
  名称：

  Novel pyrazinone mono-amides as potent and reversible caspase-3 inhibitors

  摘要：

  The iterative process for the discovery of a series of pyrazinone mono-amides as potent, selective and reversible non-peptide caspase-3 inhibitors (e.g., M826 and M867) is reported. These compounds display potent anti apoptotic activities in a number of cell based systems in vitro as well as in several animal models in vivo. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.006
• 作为产物：
  描述：

  在 溶剂黄146 、 三氟乙酸 、 三氟乙酸酐 、 三溴氧磷 作用下， 以 1,2-二氯乙烷 为溶剂， 生成 (S)-2-[3-Bromo-5-(1-ethyl-1-methyl-propyl)-2-oxo-2H-pyrazin-1-yl]-butyric acid ethyl ester
  参考文献：
  名称：

  Novel pyrazinone mono-amides as potent and reversible caspase-3 inhibitors

  摘要：

  The iterative process for the discovery of a series of pyrazinone mono-amides as potent, selective and reversible non-peptide caspase-3 inhibitors (e.g., M826 and M867) is reported. These compounds display potent anti apoptotic activities in a number of cell based systems in vitro as well as in several animal models in vivo. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2004.12.006