N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-6-methylpyridine-3-carboxamide

• ChemBase编号: 334083
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: N1(C(=O)CC(NC(=O)c2cnc(cc2)C)C1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CC(CC1=O)NC(=O)c1ccc(nc1)C
• InChI: InChI=1S/C19H20FN3O2/c1-13-2-5-15(11-21-13)19(25)22-17-10-18(24)23(12-17)9-8-14-3-6-16(20)7-4-14/h2-7,11,17H,8-10,12H2,1H3,(H,22,25)
• InChIKey: KRALUEMLKXXRNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-6-methylpyridine-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-6-methylpyridine-3-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.227723
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3313788
• LogD (pH = 7.4): 1.3603605
• Log P: 1.3607439
• 摩尔折射率: 92.1525 cm^3
• 极化性: 34.8375 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.17
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5