(2S)-2-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-4-methanesulfonylbutanoic acid

• ChemBase编号: 849558
• 分子式: C13H18N2O6S
• 平均质量: 330.35682
• 单一同位素质量: 330.08855731
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)N[C@H](C(=O)O)CCS(=O)(=O)C
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1cc(C)c([nH]c1=O)C)CCS(=O)(=O)C
• InChI: InChI=1S/C13H18N2O6S/c1-7-6-9(11(16)14-8(7)2)12(17)15-10(13(18)19)4-5-22(3,20)21/h6,10H,4-5H2,1-3H3,(H,14,16)(H,15,17)(H,18,19)/t10-/m0/s1
• InChIKey: IJHYJVPJJITXGV-JTQLQIEISA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(5,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)formamido]-4-methanesulfonylbutanoic acid
• IUPAC传统名: (2S)-2-[(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)formamido]-4-methanesulfonylbutanoic acid
• 别名: (2S)-2-{[(5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinyl)carbonyl]amino}-4-(methylsulfonyl)butanoic acid

理论计算性质

JChem

• Acid pKa: 3.4711092
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.123583
• LogD (pH = 7.4): -5.48805
• Log P: -2.1041358
• 摩尔折射率: 80.1159 cm^3
• 极化性: 30.7642 Å^3
• 极化表面积: 129.64 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: 6
• 质子供体: 3
• Log P: -1.19
• LOG S: -1.9
• 极化表面积: 133.4 Å^2
• 可自由旋转的化学键: 6