(2S)-N-cyclopropyl-2-(methylamino)-N-{[4-(methylsulfanyl)phenyl]methyl}propanamide

• ChemBase编号: 601325
• 分子式: C15H22N2OS
• 平均质量: 278.41298
• 单一同位素质量: 278.14528433
• SMILES: N(C(=O)[C@@H](NC)C)(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CN[C@H](C(=O)N(C1CC1)Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C15H22N2OS/c1-11(16-2)15(18)17(13-6-7-13)10-12-4-8-14(19-3)9-5-12/h4-5,8-9,11,13,16H,6-7,10H2,1-3H3/t11-/m0/s1
• InChIKey: ZPQZZJBTXSFQLL-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.70553505
• LogD (pH = 7.4): 0.79495525
• Log P: 2.3125334
• 摩尔折射率: 81.4702 cm^3
• 极化性: 31.952658 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.02
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6