(3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl benzoate

• ChemBase编号: 170388
• 分子式: C17H16N2O3
• 平均质量: 296.32054
• 单一同位素质量: 296.11609238
• SMILES: c1ccc(cn1)[C@@H]1C[C@H](C(=O)N1C)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)O[C@@H]1C[C@H](N(C1=O)C)c1cccnc1
• InChI: InChI=1S/C17H16N2O3/c1-19-14(13-8-5-9-18-11-13)10-15(16(19)20)22-17(21)12-6-3-2-4-7-12/h2-9,11,14-15H,10H2,1H3/t14-,15+/m0/s1
• InChIKey: XSQIFKLRFAUYLI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl benzoate
• IUPAC传统名: (3R,5S)-1-methyl-2-oxo-5-(pyridin-3-yl)pyrrolidin-3-yl benzoate
• 别名: (3R-trans)-3-(Benzoyloxy)-1-methyl-5-(3-pyridinyl)-2-pyrrolidinone; trans-3'-Hydroxy Cotinine Benzoate

登记号

• CAS号: 146275-16-3
• PubChem SID: 164226298
• PubChem CID: 71748952

理论计算性质

• Acid pKa: 17.861044
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6935642
• LogD (pH = 7.4): 1.7611227
• Log P: 1.7620745
• 摩尔折射率: 80.5511 cm^3
• 极化性: 31.290825 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - H924545

Cotinine derivative. Carcinogen.