N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]ethane-1-sulfonamide

• ChemBase编号: 664365
• 分子式: C13H24N2O3S
• 平均质量: 288.40626
• 单一同位素质量: 288.15076364
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)CC1CCCCC1)CC
• Canonical SMILES: CCS(=O)(=O)NC1CN(C(=O)C1)CC1CCCCC1
• InChI: InChI=1S/C13H24N2O3S/c1-2-19(17,18)14-12-8-13(16)15(10-12)9-11-6-4-3-5-7-11/h11-12,14H,2-10H2,1H3
• InChIKey: CVLDVDSVTFGYPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]ethane-1-sulfonamide
• IUPAC传统名: N-[1-(cyclohexylmethyl)-5-oxopyrrolidin-3-yl]ethanesulfonamide
• 别名: N-[1-(cyclohexylmethyl)-5-oxo-3-pyrrolidinyl]ethanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.397414
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.55534977
• LogD (pH = 7.4): 0.5549678
• Log P: 0.55535465
• 摩尔折射率: 73.6818 cm^3
• 极化性: 29.780678 Å^3
• 极化表面积: 66.48 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -1.7
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3