N-(5-methanesulfonyl-2-methylphenyl)-2-phenylpyrrolidine-1-carboxamide

• ChemBase编号: 554149
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(N1C(c2ccccc2)CCC1)Nc1cc(S(=O)(=O)C)ccc1C
• Canonical SMILES: O=C(N1CCCC1c1ccccc1)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C19H22N2O3S/c1-14-10-11-16(25(2,23)24)13-17(14)20-19(22)21-12-6-9-18(21)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18H,6,9,12H2,1-2H3,(H,20,22)
• InChIKey: QGGARVZQMOVVHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methanesulfonyl-2-methylphenyl)-2-phenylpyrrolidine-1-carboxamide
• IUPAC传统名: N-(5-methanesulfonyl-2-methylphenyl)-2-phenylpyrrolidine-1-carboxamide
• 别名: N-[2-methyl-5-(methylsulfonyl)phenyl]-2-phenylpyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.98065
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8685303
• LogD (pH = 7.4): 2.8685293
• Log P: 2.8685303
• 摩尔折射率: 100.2597 cm^3
• 极化性: 38.47397 Å^3
• 极化表面积: 66.48 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: 1
• Log P: 1.42
• LOG S: -3.03
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3