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

• ChemBase编号: 430254
• 分子式: C19H30N2O3S
• 平均质量: 366.5181
• 单一同位素质量: 366.19771383
• SMILES: S(=O)(=O)(CCN(C(=O)C1CN(CC1)C(C)C)CC)c1ccc(cc1)C
• Canonical SMILES: CCN(C(=O)C1CCN(C1)C(C)C)CCS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C19H30N2O3S/c1-5-20(19(22)17-10-11-21(14-17)15(2)3)12-13-25(23,24)18-8-6-16(4)7-9-18/h6-9,15,17H,5,10-14H2,1-4H3
• InChIKey: OEFQVNVGFAJXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(4-methylbenzenesulfonyl)ethyl]-1-(propan-2-yl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-isopropyl-N-[2-(4-methylbenzenesulfonyl)ethyl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-isopropyl-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): -0.65596795
• LogD (pH = 7.4): 1.1162977
• Log P: 2.0528593
• 摩尔折射率: 101.7838 cm^3
• 极化性: 40.33416 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.71
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7