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

• ChemBase编号: 328338
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: c1(c(=O)c(C(=O)NC2CCCCC2)cn(c1)CC(C)C)C(=O)N1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NC2CCCCC2)c(=O)c(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C)C
• InChI: InChI=1S/C23H35N3O4/c1-15(2)10-25-13-19(22(28)24-18-8-6-5-7-9-18)21(27)20(14-25)23(29)26-11-16(3)30-17(4)12-26/h13-18H,5-12H2,1-4H3,(H,24,28)/t16-,17+
• InChIKey: XCDDBMWXZBEDKD-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.342909
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.546651
• LogD (pH = 7.4): 2.546652
• Log P: 2.546652
• 摩尔折射率: 116.0647 cm^3
• 极化性: 44.75899 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.25
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4