3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylphenyl)-3-oxopropanamide

• ChemBase编号: 696144
• 分子式: C16H20N2O2
• 平均质量: 272.3422
• 单一同位素质量: 272.15247789
• SMILES: N1(C(=O)CC(=O)Nc2c(C)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H20N2O2/c1-11-4-2-3-5-14(11)17-15(19)9-16(20)18-10-12-6-7-13(18)8-12/h2-5,12-13H,6-10H2,1H3,(H,17,19)/t12-,13-/m0/s1
• InChIKey: GTSMBIAOMYDZIX-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
• IUPAC传统名: 3-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-(2-methylphenyl)-3-oxopropanamide
• 别名: 3-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-(2-methylphenyl)-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.129932
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0585887
• LogD (pH = 7.4): 2.0585878
• Log P: 2.0585887
• 摩尔折射率: 78.4741 cm^3
• 极化性: 29.615812 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.18
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3