(2S)-2-acetamido-N-methyl-4-(methylsulfanyl)-N-(pyridin-3-ylmethyl)butanamide

• ChemBase编号: 443707
• 分子式: C14H21N3O2S
• 平均质量: 295.40044
• 单一同位素质量: 295.13544793
• SMILES: C(=O)(N(Cc1cnccc1)C)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N(Cc1cccnc1)C)NC(=O)C
• InChI: InChI=1S/C14H21N3O2S/c1-11(18)16-13(6-8-20-3)14(19)17(2)10-12-5-4-7-15-9-12/h4-5,7,9,13H,6,8,10H2,1-3H3,(H,16,18)/t13-/m0/s1
• InChIKey: ZPDAJIKDJJTQRA-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-acetamido-N-methyl-4-(methylsulfanyl)-N-(pyridin-3-ylmethyl)butanamide
• IUPAC传统名: (2S)-2-acetamido-N-methyl-4-(methylsulfanyl)-N-(pyridin-3-ylmethyl)butanamide
• 别名: N~2~-acetyl-N~1~-methyl-N~1~-(pyridin-3-ylmethyl)-L-methioninamide

理论计算性质

JChem

• Acid pKa: 12.659534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.033511
• LogD (pH = 7.4): 0.037761938
• Log P: 0.038773876
• 摩尔折射率: 81.1011 cm^3
• 极化性: 31.48607 Å^3
• 极化表面积: 62.3 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: 1
• Log P: -0.14
• LOG S: -1.25
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7