N3-(1-benzylpyrrolidin-3-yl)-N5-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 788904
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NC)C(=O)NC1CN(Cc2ccccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C24H32N4O3/c1-17(2)9-11-28-15-20(23(30)25-3)22(29)21(16-28)24(31)26-19-10-12-27(14-19)13-18-7-5-4-6-8-18/h4-8,15-17,19H,9-14H2,1-3H3,(H,25,30)(H,26,31)
• InChIKey: WVMXAVYUFSZPSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(1-benzylpyrrolidin-3-yl)-N5-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(1-benzylpyrrolidin-3-yl)-N5-methyl-1-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(1-benzyl-3-pyrrolidinyl)-N'-methyl-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.070966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.097814746
• LogD (pH = 7.4): 1.5685666
• Log P: 1.9669902
• 摩尔折射率: 122.118 cm^3
• 极化性: 46.68676 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.47
• LOG S: -5.07
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 7