4-{[(2S,3S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methoxy}-4-oxobutanoic acid

• ChemBase编号: 170882
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: [C@H]1([C@H](N(CC1)C)c1cccnc1)COC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)OC[C@H]1CCN([C@@H]1c1cccnc1)C
• InChI: InChI=1S/C15H20N2O4/c1-17-8-6-12(10-21-14(20)5-4-13(18)19)15(17)11-3-2-7-16-9-11/h2-3,7,9,12,15H,4-6,8,10H2,1H3,(H,18,19)/t12-,15-/m1/s1
• InChIKey: CQTKSOUZGGAJEJ-IUODEOHRSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2S,3S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methoxy}-4-oxobutanoic acid
• IUPAC传统名: 4-{[(2S,3S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methoxy}-4-oxobutanoic acid
• 别名: rac-trans 3'-Hydroxymethylnicotine Hemisuccinate

登记号

• CAS号: 1207282-59-4
• PubChem SID: 164226792
• PubChem CID: 11551047

理论计算性质

• Acid pKa: 3.6879075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3359876
• LogD (pH = 7.4): -2.3499815
• Log P: -2.3327293
• 摩尔折射率: 76.0013 cm^3
• 极化性: 29.954596 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Colourless to Yellow Tinged Oil
• 沸点: 155-165°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - H948190

A compound for making immunogens for the production of antibodies to nicotine.

参考文献

• Langone, J.J., et al.: Methods in Enz., 84, 629 (1982)