(3R,6S)-1-Benzyl-3-[2-((2R,5S)-4-benzyl-6-ethoxy-5-isopropyl-3-oxo-2,3,4,5-tetrahydro-pyrazin-2-ylmethyl)-allyl]-5-ethoxy-6-isopropyl-3-methoxymethyl-3,6-dihydro-1H-pyrazin-2-one | 699009-69-3

• 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: (3R,6S)-1-Benzyl-3-[2-((2R,5S)-4-benzyl-6-ethoxy-5-isopropyl-3-oxo-2,3,4,5-tetrahydro-pyrazin-2-ylmethyl)-allyl]-5-ethoxy-6-isopropyl-3-methoxymethyl-3,6-dihydro-1H-pyrazin-2-one
• CAS: 699009-69-3
• 化学式: C₃₈H₅₂N₄O₅
• 分子量: 644.855
• InChiKey: BLENMADZYPAERB-NDTOYMFRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.08
• 重原子数：
  47.0
• 可旋转键数：
  14.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  93.03
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  (3R,6S)-1-Benzyl-3-[2-((2R,5S)-4-benzyl-6-ethoxy-5-isopropyl-3-oxo-2,3,4,5-tetrahydro-pyrazin-2-ylmethyl)-allyl]-5-ethoxy-6-isopropyl-3-methoxymethyl-3,6-dihydro-1H-pyrazin-2-one 在 盐酸 、 氨 、 lithium 作用下， 以 四氢呋喃 、 水 、 叔丁醇 为溶剂， 反应 48.08h， 生成 (S)-2-[(2R,6R)-2,6-Diamino-6-((S)-1-carboxy-2-methyl-propylcarbamoyl)-2-methoxymethyl-4-methylene-hexanoylamino]-3-methyl-butyric acid; compound with GENERIC INORGANIC NEUTRAL COMPONENT
  参考文献：
  名称：

  Enantioselective synthesis of pseudotripeptides incorporating a γ-methylene derivative of 2,6-diaminopimelic acid: Part 6

  摘要：

  An efficient enantioselective synthesis of pseudotripeptides 5, 8a-d and 13a and b incorporating a 2,6-diamino-4-methylene-1,7-heptandioic acid residue, has been accomplished starting from the glycine derived chiral synthon 1 (from L-valine). The absolute configuration of the new stereocentres was assigned on the basis of H-1 NMR spectra. The geometry of derivative 4 was deduced on the basis of H-1 NMR parameters (delta(NH) value, temperature coefficient, delta(NH) change upon addition of DMSO or CD3OD, NOE studies) and IR spectra. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2004.02.005
• 作为产物：
  描述：

  溴甲基甲基醚 、 1-[(3'R,6'S)-1'-benzyl-3',6'-dihydro-5'-ethoxy-6'-isopropylpyrazin-3'-yl-2'-one]-3-[(3''R,6''S)-1''-benzyl-3'',6''-dihydro-5''-ethoxy-6''-isopropylpyrazin-3''-yl-2''-one]-2-methylenepropane 在 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 为溶剂， 以85%的产率得到(3R,6S)-1-Benzyl-3-[2-((2R,5S)-4-benzyl-6-ethoxy-5-isopropyl-3-oxo-2,3,4,5-tetrahydro-pyrazin-2-ylmethyl)-allyl]-5-ethoxy-6-isopropyl-3-methoxymethyl-3,6-dihydro-1H-pyrazin-2-one
  参考文献：
  名称：

  Enantioselective synthesis of pseudotripeptides incorporating a γ-methylene derivative of 2,6-diaminopimelic acid: Part 6

  摘要：

  An efficient enantioselective synthesis of pseudotripeptides 5, 8a-d and 13a and b incorporating a 2,6-diamino-4-methylene-1,7-heptandioic acid residue, has been accomplished starting from the glycine derived chiral synthon 1 (from L-valine). The absolute configuration of the new stereocentres was assigned on the basis of H-1 NMR spectra. The geometry of derivative 4 was deduced on the basis of H-1 NMR parameters (delta(NH) value, temperature coefficient, delta(NH) change upon addition of DMSO or CD3OD, NOE studies) and IR spectra. (C) 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetasy.2004.02.005