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

• ChemBase编号: 436944
• 分子式: C29H35N3O4
• 平均质量: 489.6059
• 单一同位素质量: 489.26275662
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C29H35N3O4/c1-36-26-10-6-5-9-22(26)17-31-18-24(28(34)30-14-13-20-7-3-2-4-8-20)27(33)25(19-31)29(35)32-16-21-11-12-23(32)15-21/h5-7,9-10,18-19,21,23H,2-4,8,11-17H2,1H3,(H,30,34)
• InChIKey: HMTUKVKWTCLQSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.280655
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3321214
• LogD (pH = 7.4): 3.3321223
• Log P: 3.3321226
• 摩尔折射率: 140.2952 cm^3
• 极化性: 53.346996 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: 2.15
• LOG S: -7.24
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 7