1-[(4-methylphenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 382598
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(CCNC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)C)NC
• Canonical SMILES: CNS(=O)(=O)CCNC(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C16H23N3O4S/c1-12-3-5-13(6-4-12)10-19-11-14(9-15(19)20)16(21)18-7-8-24(22,23)17-2/h3-6,14,17H,7-11H2,1-2H3,(H,18,21)
• InChIKey: UQTCIVAIPQCJKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-N-[2-(methylsulfamoyl)ethyl]-5-oxopyrrolidine-3-carboxamide
• 别名: N-{2-[(methylamino)sulfonyl]ethyl}-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.693051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6535628
• LogD (pH = 7.4): -0.6535821
• Log P: -0.6535625
• 摩尔折射率: 90.7316 cm^3
• 极化性: 35.725266 Å^3
• 极化表面积: 95.58 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: 2
• Log P: 1.55
• LOG S: -3.1
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6