(4S)-奎宁环-3-基乙酸酯 2-羟基苯甲酸盐 | 6821-59-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (4S)-奎宁环-3-基乙酸酯 2-羟基苯甲酸盐
• 中文别名: (4S)-奎宁环-3-基乙酸酯2-羟基苯甲酸盐
• 英文名称: R,S-(+/-)-3-quinuclidinyl ester of acetic acid salicylate
• 英文别名: 3-acetoxyquinuclidine salicylate；acyclidine；Aceclidine salicylate；1-azabicyclo[2.2.2]octan-3-yl acetate;2-hydroxybenzoic acid
• CAS: 6821-59-6
• 化学式: C₇H₆O₃*C₉H₁₅NO₂
• 分子量: 307.346
• InChiKey: RGVBDFIRGIDMNP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.73
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  87.1
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  [Co(meso-tetra-(4-carboxyphenyl)-porphyrinato)(H2O)2](3-) 、 (4S)-奎宁环-3-基乙酸酯 2-羟基苯甲酸盐 以 aq. phosphate buffer 为溶剂， 生成 (H₂O)(3-acetoxyquinuclidine)Co(III)tetra(4-carboxyphenyl)porphyrin
  参考文献：
  名称：

  Axial Coordination of Pyridine- and Imidazole-Based Drug Molecules to Co(III)-Tetra(4-Carboxyphenyl)porphyrin

  摘要：

  The substitutions of water molecules in the bisaqua axial complex of carboxy-substituted Co(III)-tetraphenylporphyrin by drug molecules based on amines and nitrogen-containing heterocycles are studied. The strongest bonded Co(III)-porphyrin complexes are formed with imidazole and pyridine derivatives. Depending on the nature and positions of functional groups in the heterocyclic moiety, imidazole- and pyridine- containing compounds can form either mono- or bis-axial complexes with Co(III) porphyrinate, these complexes having various stabilities. Aniline and quinuclidine drugs were found to react with Co(III) porphyrinate in aqueous media to produce only unstable monoaxial complexes.

  DOI：

  10.1134/s0036023618090061

文献信息

• Axial Coordination of Pyridine- and Imidazole-Based Drug Molecules to Co(III)-Tetra(4-Carboxyphenyl)porphyrin
  作者：E. Yu. Kaigorodova、G. M. Mamardashvili、N. Z. Mamardashvili

  DOI：10.1134/s0036023618090061

  日期：2018.9

  The substitutions of water molecules in the bisaqua axial complex of carboxy-substituted Co(III)-tetraphenylporphyrin by drug molecules based on amines and nitrogen-containing heterocycles are studied. The strongest bonded Co(III)-porphyrin complexes are formed with imidazole and pyridine derivatives. Depending on the nature and positions of functional groups in the heterocyclic moiety, imidazole- and pyridine- containing compounds can form either mono- or bis-axial complexes with Co(III) porphyrinate, these complexes having various stabilities. Aniline and quinuclidine drugs were found to react with Co(III) porphyrinate in aqueous media to produce only unstable monoaxial complexes.