N-{2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl}-N-(3-methylphenyl)methanesulfonamide

• ChemBase编号: 393447
• 分子式: C16H22N2O3S
• 平均质量: 322.42248
• 单一同位素质量: 322.13511357
• SMILES: S(=O)(=O)(N(CC(=O)N1[C@@H]2C[C@@H](C1)CC2)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)N(S(=O)(=O)C)CC(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C16H22N2O3S/c1-12-4-3-5-15(8-12)18(22(2,20)21)11-16(19)17-10-13-6-7-14(17)9-13/h3-5,8,13-14H,6-7,9-11H2,1-2H3/t13-,14-/m0/s1
• InChIKey: MWAQFDMZNWQTGM-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.850852
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0034484
• LogD (pH = 7.4): 1.0034484
• Log P: 1.0034484
• 摩尔折射率: 84.9315 cm^3
• 极化性: 33.741356 Å^3
• 极化表面积: 57.69 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: 3
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.22
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 3