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

• ChemBase编号: 338933
• 分子式: C14H21N3O3S
• 平均质量: 311.39984
• 单一同位素质量: 311.13036255
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)CCc1ccccc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NC1CN(C(=O)C1)CCc1ccccc1)C
• InChI: InChI=1S/C14H21N3O3S/c1-16(2)21(19,20)15-13-10-14(18)17(11-13)9-8-12-6-4-3-5-7-12/h3-7,13,15H,8-11H2,1-2H3
• InChIKey: QUGLWSPSHVJEFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5050955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.063499
• LogD (pH = 7.4): -0.06379567
• Log P: -0.06349371
• 摩尔折射率: 81.0001 cm^3
• 极化性: 32.401062 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.07
• LOG S: -2.73
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4