7-fluoro-2-methyl-4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]quinoline

• ChemBase编号: 508911
• 分子式: C20H18FN3O
• 平均质量: 335.3748232
• 单一同位素质量: 335.14339043
• SMILES: C(=O)(N1C(c2cnccc2)CCC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCCC1c1cccnc1)C
• InChI: InChI=1S/C20H18FN3O/c1-13-10-17(16-7-6-15(21)11-18(16)23-13)20(25)24-9-3-5-19(24)14-4-2-8-22-12-14/h2,4,6-8,10-12,19H,3,5,9H2,1H3
• InChIKey: PQRPZABQCLPUKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[2-(pyridin-3-yl)pyrrolidine-1-carbonyl]quinoline
• 别名: 7-fluoro-2-methyl-4-{[2-(3-pyridinyl)-1-pyrrolidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6056354
• LogD (pH = 7.4): 2.6743634
• Log P: 2.6753302
• 摩尔折射率: 93.3259 cm^3
• 极化性: 36.518204 Å^3
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.68
• LOG S: -1.78
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 2