1-methyl-6-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 671354
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCCN1CC(CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCCN1CCC(C1)c1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-21-13-17(7-8-18(21)23)19(24)20-10-12-22-11-9-16(14-22)15-5-3-2-4-6-15/h2-8,13,16H,9-12,14H2,1H3,(H,20,24)
• InChIKey: PECMANQUWDRGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,6-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-methyl-6-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-methyl-6-oxo-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]-1,6-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.676521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9115453
• LogD (pH = 7.4): -0.1726267
• Log P: 1.015544
• 摩尔折射率: 95.7868 cm^3
• 极化性: 36.19326 Å^3
• 极化表面积: 52.65 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: 0.78
• LOG S: -2.24
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5