(6,8-dimethyl-7-oxo-5-(pyridin-2-yl)octahydroindolizin-6,8-dicarboxylate) | 1319731-48-0

• 分子结构分类: 有机化合物 - 生物碱及其衍生物
• 英文名称: (6,8-dimethyl-7-oxo-5-(pyridin-2-yl)octahydroindolizin-6,8-dicarboxylate)
• CAS: 1319731-48-0
• 化学式: C₁₇H₂₀N₂O₅
• 分子量: 332.356
• InChiKey: YEAVZZLNIWBKLQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.75
• 重原子数：
  24.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  85.8
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  聚合甲醛 、 (6,8-dimethyl-7-oxo-5-(pyridin-2-yl)octahydroindolizin-6,8-dicarboxylate) 、 (S)-phenyl(pyridin-2-yl)methanamine 以 乙醇 、 水 为溶剂， 反应 24.5h， 以32%的产率得到9-oxo-2-(pyridin-2-yl)-7-(phenyl(pyridin-2-yl)-methyl)-3,7-diazatricyclo[3.3.3(3,4).1]dodecan-1,5-dicarbonsäure dimethyl ester
  参考文献：
  名称：

  Structures, spectroscopy and modeling of a rare set of isomeric copper(II) complexes

  摘要：

  The structures and spectroscopic properties of various conformations of two diasteromeric pairs of enantiomers of pentacoordinate Cu-II bispidine complexes with chiral tetradentate ligands are reported. With one of the ligands an interesting type of distortional isomerism was observed experimentally, and this was studied in detail on the basis of the experimental structural and spectroscopic data (UV-Vis-NIR, EPR) and a DFT-, MM- and ligand-field-theory-based analysis. (C) 2011 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.02.047
• 作为产物：
  描述：

  吡啶-2-甲醛 、 1,3-丙酮二羧酸二甲酯 、 4-氨基丁醛缩二乙醇 在 盐酸 、 sodium carbonate 作用下， 以 甲醇 为溶剂， 以9%的产率得到(6,8-dimethyl-7-oxo-5-(pyridin-2-yl)octahydroindolizin-6,8-dicarboxylate)
  参考文献：
  名称：

  Structures, spectroscopy and modeling of a rare set of isomeric copper(II) complexes

  摘要：

  The structures and spectroscopic properties of various conformations of two diasteromeric pairs of enantiomers of pentacoordinate Cu-II bispidine complexes with chiral tetradentate ligands are reported. With one of the ligands an interesting type of distortional isomerism was observed experimentally, and this was studied in detail on the basis of the experimental structural and spectroscopic data (UV-Vis-NIR, EPR) and a DFT-, MM- and ligand-field-theory-based analysis. (C) 2011 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2011.02.047