3-methyl-3-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide

• ChemBase编号: 698345
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CC(c1ccccc1)(C)C
• Canonical SMILES: O=C(CC(c1ccccc1)(C)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H26N2O3S/c1-17(2,15-8-4-3-5-9-15)14-16(20)18-10-13-23(21,22)19-11-6-7-12-19/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,18,20)
• InChIKey: WZMMBARQCWHJHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-3-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide
• IUPAC传统名: 3-methyl-3-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide
• 别名: 3-methyl-3-phenyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 15.602904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3579267
• LogD (pH = 7.4): 1.3579268
• Log P: 1.3579268
• 摩尔折射率: 91.2653 cm^3
• 极化性: 36.38127 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.49
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6