Ccs17aug12 | 1537189-48-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: Ccs17aug12
• 英文别名: dilithium;2,3-dihydroindol-1-ide;oxolane
• CAS: 1537189-48-2
• 化学式: C₃₂H₄₈Li₂N₂O₄
• 分子量: 538.626
• InChiKey: PQTWZSIDFALPHR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.69
• 重原子数：
  40
• 可旋转键数：
  0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  38.9
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  四氢呋喃 、 吲哚啉 、 正丁基锂 以 正戊烷 为溶剂， 生成 Ccs17aug12
  参考文献：
  名称：

  Structures of Lithium N-Monosubstituted Anilides: Trisolvated Monomer to Tetrasolvated Dimer

  摘要：

  Crystal structure determination of lithiated N-methylaniline with a variety of ligands, including tetrahydrofuran, methyltetrahydrofuran, trans-2,5-dimethyltetrahydrofuran, dimethoxyethane, tetrahydropyran and N,N-diethylpropionamide, reveals a common Li-N-Li-N four-membered-ring dimeric structure motif. A progression of solvation from tetrasolvated dimer (PhNMeLi center dot S-2)(2) through trisolvated dimer to disolvated dimer (PhNMeLi center dot S)(2) was observed by increasing the steric hindrance of the ligand. Solid-state structures of several other lithium N-alkylanilides solvated by tetrahydrofuan are also reported. When the methyl group of N-methylaniline is replaced by an isopropyl or a phenyl group, trisolvated monomers are formed instead of dimers. Interestingly, the solid-state structure of lithiated N-isobutylaniline in tetrahydrofuran is a trisolvated dimer while that of lithium N-neopentylanilide is a disolvated dimer.

  DOI：

  10.1021/jo402498z