3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 387930
• 分子式: C17H17FN2O2
• 平均质量: 300.3274832
• 单一同位素质量: 300.12740601
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)c(=O)[nH]c(cc1C)C
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H17FN2O2/c1-10-9-11(2)19-16(21)15(10)17(22)20-8-7-14(20)12-3-5-13(18)6-4-12/h3-6,9,14H,7-8H2,1-2H3,(H,19,21)
• InChIKey: APOSNFXZNROXML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[2-(4-fluorophenyl)azetidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[2-(4-fluorophenyl)-1-azetidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033793
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.505324
• LogD (pH = 7.4): 1.505236
• Log P: 1.5053254
• 摩尔折射率: 83.2319 cm^3
• 极化性: 30.735353 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.51
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2