5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 683563
• 分子式: C26H35N3O5
• 平均质量: 469.5732
• 单一同位素质量: 469.25767124
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C26H35N3O5/c1-17(2)10-11-27-25(31)21-15-28(14-20-8-6-7-9-23(20)33-5)16-22(24(21)30)26(32)29-12-18(3)34-19(4)13-29/h6-9,15-19H,10-14H2,1-5H3,(H,27,31)/t18-,19+
• InChIKey: FRSOXTXRBBVDEJ-KDURUIRLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1-[(2-methoxyphenyl)methyl]-N-(3-methylbutyl)-4-oxopyridine-3-carboxamide
• 别名: 5-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-1-(2-methoxybenzyl)-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.278883
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6807973
• LogD (pH = 7.4): 2.6807983
• Log P: 2.6807983
• 摩尔折射率: 130.8043 cm^3
• 极化性: 50.22678 Å^3
• 极化表面积: 88.18 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -6.03
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6