N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 741947
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(c(=O)n(c(c(c1)C)C)C)C(=O)NCCC1CN(Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1cc(C)c(n(c1=O)C)C)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C22H29N3O2/c1-16-13-20(22(27)24(3)17(16)2)21(26)23-11-9-19-10-12-25(15-19)14-18-7-5-4-6-8-18/h4-8,13,19H,9-12,14-15H2,1-3H3,(H,23,26)
• InChIKey: FQDMGEIRYNYHLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,5,6-trimethyl-2-oxopyridine-3-carboxamide
• 别名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1,5,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.536197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4886734
• LogD (pH = 7.4): -0.22040905
• Log P: 1.9018285
• 摩尔折射率: 110.718 cm^3
• 极化性: 41.79803 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.47
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 6