5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 688795
• 分子式: C29H31N3O4
• 平均质量: 485.57414
• 单一同位素质量: 485.23145649
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(=O)c(cn(c1)Cc1cc(OC)ccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: COc1cccc(c1)Cn1cc(C(=O)NCc2ccc(cc2)C)c(=O)c(c1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C29H31N3O4/c1-19-6-8-20(9-7-19)14-30-28(34)25-17-31(15-21-4-3-5-24(13-21)36-2)18-26(27(25)33)29(35)32-16-22-10-11-23(32)12-22/h3-9,13,17-18,22-23H,10-12,14-16H2,1-2H3,(H,30,34)
• InChIKey: SHDFEZYDEKRZRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-[(3-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]-4-oxopyridine-3-carboxamide
• 别名: 5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-(3-methoxybenzyl)-N-(4-methylbenzyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.971326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4946973
• LogD (pH = 7.4): 3.4946983
• Log P: 3.4946983
• 摩尔折射率: 138.676 cm^3
• 极化性: 52.78019 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.92
• LOG S: -6.6
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6