2-(6-methoxy-quinolin-4-ylmethyl)-5-vinyl-1-aza-bicyclo[2.2.2]octane | 14528-50-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 2-(6-methoxy-quinolin-4-ylmethyl)-5-vinyl-1-aza-bicyclo[2.2.2]octane
• 英文别名: 6'-methoxy-cinchonane；Deoxyquinine；4-[[(4S,5R,7S)-5-Ethenyl-1-azabicyclo[2.2.2]octan-7-yl]methyl]-6-methoxyquinoline；4-[[(2S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]methyl]-6-methoxyquinoline
• CAS: 14528-50-8；14528-51-9
• 化学式: C₂₀H₂₄N₂O
• 分子量: 308.423
• InChiKey: VZRLVENHGDTDDU-DQPZFDDXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  23
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  25.4
• 氢给体数：
  0
• 氢受体数：
  3

文献信息

• [EN] COMPLEX AND STRUCTURALLY DIVERSE COMPOUNDS<br/>[FR] COMPOSÉS COMPLEXES ET DE STRUCTURES DIVERSES
  申请人：HERGENROTHER PAUL J

  公开号：WO2013142873A2

  公开（公告）日：2013-09-26

  The invention provides a novel, general, and facile strategy for the creation of small molecules with high structural and stereochemical complexity. Aspects of the methods include ring system distortion reactions that are systematically applied to rapidly convert readily available natural products to structurally complex compounds with diverse molecular architectures. Through evaluation of chemical properties including fraction of sp3 carbons, ClogP, and the number of stereogenic centers, these compounds are shown to be significantly more complex and diverse than those in standard screening collections. This approach is demonstrated with natural products (gibberellic acid, adrenosterone, and quinine) from three different structural classes, and methods are described for the application of this strategy to any suitable natural product.