(2S)-N-cyclohexyl-2-acetamido-N-[2-(ethylsulfanyl)ethyl]-3-(1H-imidazol-4-yl)propanamide

• ChemBase编号: 701001
• 分子式: C18H30N4O2S
• 平均质量: 366.5214
• 单一同位素质量: 366.20894722
• SMILES: C(=O)([C@@H](NC(=O)C)Cc1nc[nH]c1)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)[C@H](Cc1c[nH]cn1)NC(=O)C)C1CCCCC1
• InChI: InChI=1S/C18H30N4O2S/c1-3-25-10-9-22(16-7-5-4-6-8-16)18(24)17(21-14(2)23)11-15-12-19-13-20-15/h12-13,16-17H,3-11H2,1-2H3,(H,19,20)(H,21,23)/t17-/m0/s1
• InChIKey: AJASCXWLJJMWEP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-cyclohexyl-2-acetamido-N-[2-(ethylsulfanyl)ethyl]-3-(1H-imidazol-4-yl)propanamide
• IUPAC传统名: (2S)-N-cyclohexyl-2-acetamido-N-[2-(ethylsulfanyl)ethyl]-3-(1H-imidazol-4-yl)propanamide
• 别名: (2S)-2-(acetylamino)-N-cyclohexyl-N-[2-(ethylthio)ethyl]-3-(1H-imidazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.63115
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.51058954
• LogD (pH = 7.4): 1.242621
• Log P: 1.2928942
• 摩尔折射率: 101.4906 cm^3
• 极化性: 39.525784 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.85
• LOG S: -3.46
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 9