2-oxo-6-phenyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 681639
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCC1CN(CC1)C(C)C
• Canonical SMILES: CC(N1CCC(C1)CNC(=O)c1ccc([nH]c1=O)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O2/c1-14(2)23-11-10-15(13-23)12-21-19(24)17-8-9-18(22-20(17)25)16-6-4-3-5-7-16/h3-9,14-15H,10-13H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: DPJZTFCZRBJMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-6-phenyl-N-{[1-(propan-2-yl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
• 别名: N-[(1-isopropylpyrrolidin-3-yl)methyl]-2-oxo-6-phenyl-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.237668
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.2344396
• LogD (pH = 7.4): -1.0403495
• Log P: 0.81176645
• 摩尔折射率: 101.2583 cm^3
• 极化性: 38.183914 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 1.75
• LOG S: -3.17
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5