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

• ChemBase编号: 610729
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C(=O)(N1C(c2ccccc2)CCC1)Nc1cc(NS(=O)(=O)C)ccc1C
• Canonical SMILES: O=C(N1CCCC1c1ccccc1)Nc1cc(ccc1C)NS(=O)(=O)C
• InChI: InChI=1S/C19H23N3O3S/c1-14-10-11-16(21-26(2,24)25)13-17(14)20-19(23)22-12-6-9-18(22)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,18,21H,6,9,12H2,1-2H3,(H,20,23)
• InChIKey: MWQXKFHNQNFLFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.025883
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4013495
• LogD (pH = 7.4): 2.4004517
• Log P: 2.401361
• 摩尔折射率: 102.9393 cm^3
• 极化性: 39.64678 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.66
• LOG S: -4.2
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3