(2S)-2-acetamido-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(methylsulfanyl)butanamide

• ChemBase编号: 652620
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: n1c([nH]cc1C)CN(C(=O)[C@@H](NC(=O)C)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)N(Cc1[nH]cc(n1)C)C)NC(=O)C
• InChI: InChI=1S/C13H22N4O2S/c1-9-7-14-12(15-9)8-17(3)13(19)11(5-6-20-4)16-10(2)18/h7,11H,5-6,8H2,1-4H3,(H,14,15)(H,16,18)/t11-/m0/s1
• InChIKey: SKOALZYRYJIGMT-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(methylsulfanyl)butanamide
• IUPAC传统名: (2S)-2-acetamido-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-4-(methylsulfanyl)butanamide
• 别名: N~2~-acetyl-N~1~-methyl-N~1~-[(4-methyl-1H-imidazol-2-yl)methyl]-L-methioninamide

理论计算性质

JChem

• Acid pKa: 12.788652
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2859579
• LogD (pH = 7.4): -0.67670363
• Log P: -0.6574871
• 摩尔折射率: 80.1313 cm^3
• 极化性: 30.989435 Å^3
• 极化表面积: 78.09 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: 0.05
• LOG S: -2.73
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7