N-ethyl-1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]pyrrolidine-3-carboxamide

• ChemBase编号: 635448
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(CCN(C(=O)C1CN(CC1)C)CC)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)C1CCN(C1)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H26N2O3S/c1-4-19(17(20)15-9-10-18(3)13-15)11-12-23(21,22)16-7-5-14(2)6-8-16/h5-8,15H,4,9-13H2,1-3H3
• InChIKey: GNVKIGTXKXUIIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-methyl-N-[2-(4-methylbenzenesulfonyl)ethyl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-methyl-N-{2-[(4-methylphenyl)sulfonyl]ethyl}pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 19.128819
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.95565903
• LogD (pH = 7.4): 0.76471156
• Log P: 1.2794764
• 摩尔折射率: 92.6164 cm^3
• 极化性: 36.654877 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.27
• LOG S: -2.75
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 6