1-[(3'S,6'S)-5'-ethoxy-(6'H)-6'-isopropyl-3'-methyl-1'H-pyrazin-3'-yl-2'-one]-3-[(3''R,6''S)-5''-ethoxy-3'',6''-dihydro-6''-isopropyl-1''H-pyrazin-3''-yl-2''-one]propane | 433735-17-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 甲亚胺酸及其衍生物
• 英文名称: 1-[(3'S,6'S)-5'-ethoxy-(6'H)-6'-isopropyl-3'-methyl-1'H-pyrazin-3'-yl-2'-one]-3-[(3''R,6''S)-5''-ethoxy-3'',6''-dihydro-6''-isopropyl-1''H-pyrazin-3''-yl-2''-one]propane
• CAS: 433735-17-2
• 化学式: C₂₂H₃₈N₄O₄
• 分子量: 422.568
• InChiKey: YCTMFGMQCVTIES-VLMPBXDWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.46
• 重原子数：
  30.0
• 可旋转键数：
  8.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.82
• 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：

  1-[(3'S,6'S)-5'-ethoxy-(6'H)-6'-isopropyl-3'-methyl-1'H-pyrazin-3'-yl-2'-one]-3-[(3''R,6''S)-5''-ethoxy-3'',6''-dihydro-6''-isopropyl-1''H-pyrazin-3''-yl-2''-one]propane 在 盐酸 作用下， 生成 (S)-2-[(2S,6R)-2,6-Diamino-6-((S)-1-carboxy-2-methyl-propylcarbamoyl)-2-methyl-hexanoylamino]-3-methyl-butyric acid; compound with GENERIC INORGANIC NEUTRAL COMPONENT
  参考文献：
  名称：

  A new stereocontrolled synthesis of uncommon tripeptides derived from 2,6-diaminopimelic acid (2,6-DAP)

  摘要：

  The stereocontrolled synthesis of uncommon tripeptides 8 and 11a-c, structural variants of 2,6-diaminopimelic acid. was carried out starting from the mono-lactim ether 1 easily obtained from L-valine. The configurations of the introduced stereogenic centers were assigned on the basis of H-1 NMR spectroscopic data. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(02)00002-2
• 作为产物：
  描述：

  (6S)-1-benzyl-5-ethoxy-3,6-dihydro-6-isopropylpyrazine-2-one 在 氨 、 sodium 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 叔丁醇 为溶剂， 反应 2.08h， 生成 1-[(3'S,6'S)-5'-ethoxy-(6'H)-6'-isopropyl-3'-methyl-1'H-pyrazin-3'-yl-2'-one]-3-[(3''R,6''S)-5''-ethoxy-3'',6''-dihydro-6''-isopropyl-1''H-pyrazin-3''-yl-2''-one]propane
  参考文献：
  名称：

  A new stereocontrolled synthesis of uncommon tripeptides derived from 2,6-diaminopimelic acid (2,6-DAP)

  摘要：

  The stereocontrolled synthesis of uncommon tripeptides 8 and 11a-c, structural variants of 2,6-diaminopimelic acid. was carried out starting from the mono-lactim ether 1 easily obtained from L-valine. The configurations of the introduced stereogenic centers were assigned on the basis of H-1 NMR spectroscopic data. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0957-4166(02)00002-2