3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 738580
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)N1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1ccc(n(c1=O)C)C(C)C
• InChI: InChI=1S/C20H23FN2O2/c1-13(2)18-9-8-17(19(24)22(18)3)20(25)23-11-10-15(12-23)14-4-6-16(21)7-5-14/h4-9,13,15H,10-12H2,1-3H3
• InChIKey: YTCXTHPZZNYJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1-methyl-6-(propan-2-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-6-isopropyl-1-methylpyridin-2-one
• 别名: 3-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-6-isopropyl-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6050344
• LogD (pH = 7.4): 2.6050346
• Log P: 2.6050346
• 摩尔折射率: 97.7706 cm^3
• 极化性: 36.246086 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.43
• LOG S: -3.77
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 3