4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide

• ChemBase编号: 854655
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: N1(C(=O)CCC(=O)Nc2c(SC)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CSc1ccccc1NC(=O)CCC(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C17H22N2O2S/c1-22-15-5-3-2-4-14(15)18-16(20)8-9-17(21)19-11-12-6-7-13(19)10-12/h2-5,12-13H,6-11H2,1H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: HMJFJZGFKAOVGG-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide
• IUPAC传统名: 4-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[2-(methylsulfanyl)phenyl]-4-oxobutanamide
• 别名: 4-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-[2-(methylthio)phenyl]-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 13.134188
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1060185
• LogD (pH = 7.4): 2.106018
• Log P: 2.1060188
• 摩尔折射率: 90.741 cm^3
• 极化性: 34.579906 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.14
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5