(2S)-2-hydroxy-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-phenylpropanamide

• ChemBase编号: 576477
• 分子式: C18H22N2O3
• 平均质量: 314.37888
• 单一同位素质量: 314.16304257
• SMILES: n1(c(=O)cccc1C)CCCNC(=O)[C@H](Cc1ccccc1)O
• Canonical SMILES: O[C@H](C(=O)NCCCn1c(C)cccc1=O)Cc1ccccc1
• InChI: InChI=1S/C18H22N2O3/c1-14-7-5-10-17(22)20(14)12-6-11-19-18(23)16(21)13-15-8-3-2-4-9-15/h2-5,7-10,16,21H,6,11-13H2,1H3,(H,19,23)/t16-/m0/s1
• InChIKey: KDXKLEMORFBUIF-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-N-[3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propyl]-3-phenylpropanamide
• IUPAC传统名: (2S)-2-hydroxy-N-[3-(2-methyl-6-oxopyridin-1-yl)propyl]-3-phenylpropanamide
• 别名: (2S)-2-hydroxy-N-[3-(6-methyl-2-oxopyridin-1(2H)-yl)propyl]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.088018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9322758
• LogD (pH = 7.4): 0.9322749
• Log P: 0.9322758
• 摩尔折射率: 91.8352 cm^3
• 极化性: 34.251244 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.67
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 7