N-[2-(dimethylsulfamoyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 740804
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C1CN(C(=O)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccccn1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H22N4O4S/c1-18(2)24(22,23)8-7-17-15(21)12-9-14(20)19(10-12)11-13-5-3-4-6-16-13/h3-6,12H,7-11H2,1-2H3,(H,17,21)
• InChIKey: VHEXUQLMFIATHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.014439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0971947
• LogD (pH = 7.4): -2.079736
• Log P: -2.0795083
• 摩尔折射率: 87.908 cm^3
• 极化性: 34.942165 Å^3
• 极化表面积: 99.68 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: 5
• 质子供体: 1
• Log P: -1.7
• LOG S: -0.34
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 6