4-[(dimethylsulfamoyl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase编号: 714188
• 分子式: C15H23N3O3S
• 平均质量: 325.42642
• 单一同位素质量: 325.14601261
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)CCCc1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NC1CN(C(=O)C1)CCCc1ccccc1)C
• InChI: InChI=1S/C15H23N3O3S/c1-17(2)22(20,21)16-14-11-15(19)18(12-14)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,14,16H,6,9-12H2,1-2H3
• InChIKey: FOXHCNJCJNEYRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylsulfamoyl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC传统名: 4-[(dimethylsulfamoyl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• 别名: N,N-dimethyl-N'-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.505198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38106966
• LogD (pH = 7.4): 0.38077307
• Log P: 0.38107497
• 摩尔折射率: 85.6011 cm^3
• 极化性: 34.23684 Å^3
• 极化表面积: 69.72 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.1
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5