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

• ChemBase编号: 549508
• 分子式: C28H30N4O3
• 平均质量: 470.5628
• 单一同位素质量: 470.23179084
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CNC(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C28H30N4O3/c1-19-5-7-20(8-6-19)15-30-27(34)24-17-31(13-11-22-4-2-3-12-29-22)18-25(26(24)33)28(35)32-16-21-9-10-23(32)14-21/h2-8,12,17-18,21,23H,9-11,13-16H2,1H3,(H,30,34)
• InChIKey: FSEKUWTYJBPRNO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.009574
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7207506
• LogD (pH = 7.4): 2.7527568
• Log P: 2.7531817
• 摩尔折射率: 134.2331 cm^3
• 极化性: 51.131977 Å^3
• 极化表面积: 82.61 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: 1.04
• LOG S: -7.21
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7