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

• ChemBase编号: 609487
• 分子式: C14H20ClN3O3S
• 平均质量: 345.8449
• 单一同位素质量: 345.0913902
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)CCc1cc(Cl)ccc1)N(C)C
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H20ClN3O3S/c1-17(2)22(20,21)16-13-9-14(19)18(10-13)7-6-11-4-3-5-12(15)8-11/h3-5,8,13,16H,6-7,9-10H2,1-2H3
• InChIKey: ZSJSLSUQQKKLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-chlorophenyl)ethyl]-4-[(dimethylsulfamoyl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(3-chlorophenyl)ethyl]-4-[(dimethylsulfamoyl)amino]pyrrolidin-2-one
• 别名: N'-{1-[2-(3-chlorophenyl)ethyl]-5-oxo-3-pyrrolidinyl}-N,N-dimethylsulfamide

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): 0.5405457
• LogD (pH = 7.4): 0.540249
• Log P: 0.54055095
• 摩尔折射率: 85.8049 cm^3
• 极化性: 34.310562 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: 2.78
• LOG S: -3.46
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4