N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 376801
• 分子式: C16H25N3O5S
• 平均质量: 371.4518
• 单一同位素质量: 371.15149192
• SMILES: c1(c(=O)n(c(cc1)C(C)C)C)C(=O)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: O=C(c1ccc(n(c1=O)C)C(C)C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H25N3O5S/c1-11(2)14-6-5-13(16(21)18(14)3)15(20)17-9-12-10-19(7-8-24-12)25(4,22)23/h5-6,11-12H,7-10H2,1-4H3,(H,17,20)
• InChIKey: IUWFSLHCOUBXDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-2-oxo-6-(propan-2-yl)-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-isopropyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1-methyl-2-oxopyridine-3-carboxamide
• 别名: 6-isopropyl-1-methyl-N-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.896686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0840734
• LogD (pH = 7.4): -1.0840733
• Log P: -1.0840733
• 摩尔折射率: 95.1859 cm^3
• 极化性: 36.78585 Å^3
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.64
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 4