(2S)-N-cyclopropyl-2-acetamido-4-(methylsulfanyl)-N-{[4-(methylsulfanyl)phenyl]methyl}butanamide

• ChemBase编号: 729068
• 分子式: C18H26N2O2S2
• 平均质量: 366.54124
• 单一同位素质量: 366.14357008
• SMILES: N(C(=O)[C@@H](NC(=O)C)CCSC)(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)N(C1CC1)Cc1ccc(cc1)SC)NC(=O)C
• InChI: InChI=1S/C18H26N2O2S2/c1-13(21)19-17(10-11-23-2)18(22)20(15-6-7-15)12-14-4-8-16(24-3)9-5-14/h4-5,8-9,15,17H,6-7,10-12H2,1-3H3,(H,19,21)/t17-/m0/s1
• InChIKey: DSZYEWFGFUGLOH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-cyclopropyl-2-acetamido-4-(methylsulfanyl)-N-{[4-(methylsulfanyl)phenyl]methyl}butanamide
• IUPAC传统名: (2S)-N-cyclopropyl-2-acetamido-4-(methylsulfanyl)-N-{[4-(methylsulfanyl)phenyl]methyl}butanamide
• 别名: (2S)-2-(acetylamino)-N-cyclopropyl-4-(methylthio)-N-[4-(methylthio)benzyl]butanamide

理论计算性质

JChem

• Acid pKa: 12.741409
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3502278
• LogD (pH = 7.4): 2.3502262
• Log P: 2.350228
• 摩尔折射率: 103.2281 cm^3
• 极化性: 40.21354 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.46
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9