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

• ChemBase编号: 409129
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C26H33N3O4/c1-17(2)10-11-27-25(31)21-15-28(14-19-6-4-5-7-23(19)33-3)16-22(24(21)30)26(32)29-13-18-8-9-20(29)12-18/h4-7,15-18,20H,8-14H2,1-3H3,(H,27,31)
• InChIKey: JKKQEOYQDDFFCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.284009
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8677208
• LogD (pH = 7.4): 2.8677218
• Log P: 2.8677218
• 摩尔折射率: 127.4444 cm^3
• 极化性: 48.796417 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.44
• LOG S: -6.21
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 6