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

• ChemBase编号: 646618
• 分子式: C13H25N3O3S
• 平均质量: 303.4209
• 单一同位素质量: 303.16166268
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)CC1CCCCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NC1CN(C(=O)C1)CC1CCCCC1)C
• InChI: InChI=1S/C13H25N3O3S/c1-15(2)20(18,19)14-12-8-13(17)16(10-12)9-11-6-4-3-5-7-11/h11-12,14H,3-10H2,1-2H3
• InChIKey: YJVOLZAHFGPGSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.505106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.037649907
• LogD (pH = 7.4): 0.037353285
• Log P: 0.037655238
• 摩尔折射率: 77.3775 cm^3
• 极化性: 31.310177 Å^3

Provided by Chembridge

• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.38