(2S)-3-(4-hydroxyphenyl)-2-{[2-oxo-6-(propan-2-yl)-1,2-dihydropyridin-3-yl]formamido}propanamide

• ChemBase编号: 580756
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: c1(c(=O)[nH]c(cc1)C(C)C)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc([nH]c1=O)C(C)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C18H21N3O4/c1-10(2)14-8-7-13(17(24)20-14)18(25)21-15(16(19)23)9-11-3-5-12(22)6-4-11/h3-8,10,15,22H,9H2,1-2H3,(H2,19,23)(H,20,24)(H,21,25)/t15-/m0/s1
• InChIKey: ZIZFJNJMKBTKQD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-(4-hydroxyphenyl)-2-{[2-oxo-6-(propan-2-yl)-1,2-dihydropyridin-3-yl]formamido}propanamide
• IUPAC传统名: (2S)-3-(4-hydroxyphenyl)-2-[(6-isopropyl-2-oxo-1H-pyridin-3-yl)formamido]propanamide
• 别名: N-[(6-isopropyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.476147
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.702927
• LogD (pH = 7.4): 0.69938695
• Log P: 0.70297235
• 摩尔折射率: 94.6538 cm^3
• 极化性: 35.473976 Å^3
• 极化表面积: 121.52 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: 4
• Log P: -0.24
• LOG S: -2.23
• 极化表面积: 125.28 Å^2
• 可自由旋转的化学键: 6