N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 784785
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: n1(c(=O)cccc1C)CCC(=O)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: O=C(N[C@@H]([C@H](c1ccc(cc1)O)O)C)CCn1c(C)cccc1=O
• InChI: InChI=1S/C18H22N2O4/c1-12-4-3-5-17(23)20(12)11-10-16(22)19-13(2)18(24)14-6-8-15(21)9-7-14/h3-9,13,18,21,24H,10-11H2,1-2H3,(H,19,22)/t13-,18-/m1/s1
• InChIKey: BNHUHAJSKHEACX-FZKQIMNGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-3-(6-methyl-2-oxopyridin-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.471364
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7814419
• LogD (pH = 7.4): 0.7778402
• Log P: 0.78148806
• 摩尔折射率: 93.2388 cm^3
• 极化性: 34.864983 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.3
• LOG S: -2.6
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 6