4-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-4-oxobutane-1-sulfonamide

• ChemBase编号: 443610
• 分子式: C16H24N2O3S
• 平均质量: 324.43836
• 单一同位素质量: 324.15076364
• SMILES: N1(CC(C(C1)(C)C)c1ccccc1)C(=O)CCCS(=O)(=O)N
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)c1ccccc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H24N2O3S/c1-16(2)12-18(15(19)9-6-10-22(17,20)21)11-14(16)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H2,17,20,21)
• InChIKey: NQPJLYPZYMLLFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-4-oxobutane-1-sulfonamide
• IUPAC传统名: 4-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-4-oxobutane-1-sulfonamide
• 别名: 4-(3,3-dimethyl-4-phenyl-1-pyrrolidinyl)-4-oxo-1-butanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.700947
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9085539
• LogD (pH = 7.4): 0.9085352
• Log P: 0.90855443
• 摩尔折射率: 86.3226 cm^3
• 极化性: 34.54377 Å^3
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.12
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5