N1-{3-[(dimethylsulfamoyl)amino]phenyl}-N3-methylpyrrolidine-1,3-dicarboxamide

• ChemBase编号: 776465
• 分子式: C15H23N5O4S
• 平均质量: 369.43922
• 单一同位素质量: 369.14707524
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2CC(C(=O)NC)CC2)ccc1)N(C)C
• Canonical SMILES: CNC(=O)C1CCN(C1)C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N5O4S/c1-16-14(21)11-7-8-20(10-11)15(22)17-12-5-4-6-13(9-12)18-25(23,24)19(2)3/h4-6,9,11,18H,7-8,10H2,1-3H3,(H,16,21)(H,17,22)
• InChIKey: OGQWJHYQBYYCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1-{3-[(dimethylsulfamoyl)amino]phenyl}-N3-methylpyrrolidine-1,3-dicarboxamide
• IUPAC传统名: N1-{3-[(dimethylsulfamoyl)amino]phenyl}-N3-methylpyrrolidine-1,3-dicarboxamide
• 别名: N~1~-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N~3~-methylpyrrolidine-1,3-dicarboxamide

理论计算性质

JChem

• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.728034
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1096209
• LogD (pH = 7.4): -1.1097983
• Log P: -1.1096175
• 摩尔折射率: 94.9882 cm^3
• 极化性: 36.63766 Å^3

Provided by Chembridge

• 极化表面积: 110.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3
• Log P: -1.34
• LOG S: -2.06