ortho-bis-[(3R,6S)-3,6-dihydro-5-ethoxy-6-isopropyl-3-methyl-pyrazin-2-one-3-methylene]benzene | 834883-04-4

• 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: ortho-bis-[(3R,6S)-3,6-dihydro-5-ethoxy-6-isopropyl-3-methyl-pyrazin-2-one-3-methylene]benzene
• CAS: 834883-04-4
• 化学式: C₂₈H₄₂N₄O₄
• 分子量: 498.666
• InChiKey: VELCGHQILHBPPJ-SHRQFBHGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.47
• 重原子数：
  36.0
• 可旋转键数：
  8.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.64
• 拓扑面积：
  101.38
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  ortho-bis-[(3R,6S)-3,6-dihydro-5-ethoxy-6-isopropyl-3-methyl-pyrazin-2-one-3-methylene]benzene 在 盐酸 作用下， 以 乙醇 为溶剂， 反应 12.0h， 生成 ortho-bis-[(3S,6R)-6-amino-4-aza-3-ethoxycarbonyl-2,6-dimethyl-5-oxo-hept-7-yl]benzene dihydrochloride
  参考文献：
  名称：

  Stereoselective synthesis of pseudotripeptides incorporating uncommon bis-α-aminoacid derivatives and X-ray analysis. Part 3

  摘要：

  Stereoselective synthesis of pseudotripeptides 4, 5, 6, 8, 9, 13 and 14, incorporating an uncommon bis(alpha-aminoacid) derivative, has been accomplished starting from the L-valine derived chiral synthon 1. The configuration of the introduced stereogenic centres has been assigned on the basis of H-1 NMR spectroscopic data. The geometry of the tripeptides, deduced on the basis of H-1 NMR parameters and IR spectra, was confirmed by X-ray crystal structure analysis of 6. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2004.11.018
• 作为产物：
  描述：

  (3R,6S)-1-benzyl-5-ethoxy-6-isopropyl-3-methyl-3,6-dihydro-1H-pyrazin-2-one 在 氨 、 lithium 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 叔丁醇 为溶剂， 生成 ortho-bis-[(3R,6S)-3,6-dihydro-5-ethoxy-6-isopropyl-3-methyl-pyrazin-2-one-3-methylene]benzene
  参考文献：
  名称：

  Stereoselective synthesis of pseudotripeptides incorporating uncommon bis-α-aminoacid derivatives and X-ray analysis. Part 3

  摘要：

  Stereoselective synthesis of pseudotripeptides 4, 5, 6, 8, 9, 13 and 14, incorporating an uncommon bis(alpha-aminoacid) derivative, has been accomplished starting from the L-valine derived chiral synthon 1. The configuration of the introduced stereogenic centres has been assigned on the basis of H-1 NMR spectroscopic data. The geometry of the tripeptides, deduced on the basis of H-1 NMR parameters and IR spectra, was confirmed by X-ray crystal structure analysis of 6. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2004.11.018