(2S)-N-[(2-chlorophenyl)methyl]-2-acetamido-4-(methylsulfanyl)-N-(propan-2-yl)butanamide

• ChemBase编号: 857805
• 分子式: C17H25ClN2O2S
• 平均质量: 356.9106
• 单一同位素质量: 356.13252673
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)C(C)C)[C@@H](NC(=O)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N(C(C)C)Cc1ccccc1Cl)NC(=O)C
• InChI: InChI=1S/C17H25ClN2O2S/c1-12(2)20(11-14-7-5-6-8-15(14)18)17(22)16(9-10-23-4)19-13(3)21/h5-8,12,16H,9-11H2,1-4H3,(H,19,21)/t16-/m0/s1
• InChIKey: YFZNHWMUAVLBPK-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(2-chlorophenyl)methyl]-2-acetamido-4-(methylsulfanyl)-N-(propan-2-yl)butanamide
• IUPAC传统名: (2S)-N-[(2-chlorophenyl)methyl]-2-acetamido-N-isopropyl-4-(methylsulfanyl)butanamide
• 别名: (2S)-2-(acetylamino)-N-(2-chlorobenzyl)-N-isopropyl-4-(methylthio)butanamide

理论计算性质

JChem

• Acid pKa: 12.308441
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.633874
• LogD (pH = 7.4): 2.6338692
• Log P: 2.633874
• 摩尔折射率: 97.2302 cm^3
• 极化性: 37.934887 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.94
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 8