5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 584003
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(c(=O)c(cn(c1)CCc1ncccc1)C(=O)NCc1ccc(cc1)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)c1cn(CCc2ccccn2)cc(c1=O)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C28H32N4O4/c1-19-7-9-22(10-8-19)14-30-27(34)24-17-31(13-11-23-6-4-5-12-29-23)18-25(26(24)33)28(35)32-15-20(2)36-21(3)16-32/h4-10,12,17-18,20-21H,11,13-16H2,1-3H3,(H,30,34)/t20-,21+
• InChIKey: LSZVJAXAAOAHCS-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-N-[(4-methylphenyl)methyl]-4-oxo-1-[2-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-N-(4-methylbenzyl)-4-oxo-1-[2-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.007524
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.533827
• LogD (pH = 7.4): 2.5658333
• Log P: 2.5662582
• 摩尔折射率: 137.593 cm^3
• 极化性: 52.558155 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.29
• LOG S: -6.99
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 7