5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 603751
• 分子式: C27H44N4O4
• 平均质量: 488.66266
• 单一同位素质量: 488.33625591
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCC(C)C)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
• Canonical SMILES: CC(Cn1cc(C(=O)N2CCC(CC2)N2C[C@H](C)O[C@@H](C2)C)c(=O)c(c1)C(=O)NCCC(C)C)C
• InChI: InChI=1S/C27H44N4O4/c1-18(2)7-10-28-26(33)23-16-29(13-19(3)4)17-24(25(23)32)27(34)30-11-8-22(9-12-30)31-14-20(5)35-21(6)15-31/h16-22H,7-15H2,1-6H3,(H,28,33)/t20-,21+
• InChIKey: VPPSQIAQABHIBK-OYRHEFFESA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-N-(3-methylbutyl)-1-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: 5-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-1-isobutyl-N-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.4889555
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.52779305
• LogD (pH = 7.4): 2.1031644
• Log P: 2.3851058
• 摩尔折射率: 138.9238 cm^3
• 极化性: 53.640236 Å^3
• 极化表面积: 82.19 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: 1.46
• LOG S: -5.35
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6