N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase编号: 595497
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(cc(=O)c(c[nH]1)OC)C(=O)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C20H25N3O3/c1-26-19-12-22-17(11-18(19)24)20(25)21-9-7-16-8-10-23(14-16)13-15-5-3-2-4-6-15/h2-6,11-12,16H,7-10,13-14H2,1H3,(H,21,25)(H,22,24)
• InChIKey: KEMPURIPCKRKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC传统名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-methoxy-4-oxo-1H-pyridine-2-carboxamide
• 别名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-5-methoxy-4-oxo-1,4-dihydropyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.42204
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7132788
• LogD (pH = 7.4): -0.055752683
• Log P: 1.0026158
• 摩尔折射率: 103.2409 cm^3
• 极化性: 38.80382 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -3.04
• 极化表面积: 74.43 Å^2
• 可自由旋转的化学键: 7