N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(N-phenylmethanesulfonamido)propanamide

• ChemBase编号: 591981
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N(C(C(=O)NCCN1C(=O)CCC1)C)c1ccccc1)C
• Canonical SMILES: O=C(C(N(S(=O)(=O)C)c1ccccc1)C)NCCN1CCCC1=O
• InChI: InChI=1S/C16H23N3O4S/c1-13(16(21)17-10-12-18-11-6-9-15(18)20)19(24(2,22)23)14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,17,21)
• InChIKey: VUTGANCLDLNILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(N-phenylmethanesulfonamido)propanamide
• IUPAC传统名: N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-(N-phenylmethanesulfonamido)propanamide
• 别名: 2-[(methylsulfonyl)(phenyl)amino]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.995237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49391615
• LogD (pH = 7.4): -0.49391612
• Log P: -0.49391612
• 摩尔折射率: 90.1209 cm^3
• 极化性: 35.795326 Å^3
• 极化表面积: 86.79 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: 1
• Log P: 0.85
• LOG S: -2.51
• 极化表面积: 86.79 Å^2
• 可自由旋转的化学键: 6