4-(methylsulfanyl)-2-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)formamido]butanoic acid

• ChemBase编号: 775175
• 分子式: C17H18N2O4S
• 平均质量: 346.40082
• 单一同位素质量: 346.09872807
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NC(C(=O)O)CCSC
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C17H18N2O4S/c1-24-10-9-14(17(22)23)19-16(21)12-7-8-13(18-15(12)20)11-5-3-2-4-6-11/h2-8,14H,9-10H2,1H3,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: KLOQHTMLRGNMON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methylsulfanyl)-2-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)formamido]butanoic acid
• IUPAC传统名: 4-(methylsulfanyl)-2-[(2-oxo-6-phenyl-1H-pyridin-3-yl)formamido]butanoic acid
• 别名: N-[(2-oxo-6-phenyl-1,2-dihydro-3-pyridinyl)carbonyl]methionine

理论计算性质

JChem

• Acid pKa: 3.639069
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.8407509
• LogD (pH = 7.4): -2.3128362
• Log P: 1.0169189
• 摩尔折射率: 94.1888 cm^3
• 极化性: 35.461315 Å^3
• 极化表面积: 95.5 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: 4
• 质子供体: 3
• Log P: 1.47
• LOG S: -2.98
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7