1-(4-methylphenyl)-4-[(1-oxo-1λ4-thian-4-yl)amino]pyrrolidin-2-one

• ChemBase编号: 574045
• 分子式: C16H22N2O2S
• 平均质量: 306.42308
• 单一同位素质量: 306.14019895
• SMILES: N1(C(=O)CC(C1)NC1CCS(=O)CC1)c1ccc(cc1)C
• Canonical SMILES: O=S1CCC(CC1)NC1CC(=O)N(C1)c1ccc(cc1)C
• InChI: InChI=1S/C16H22N2O2S/c1-12-2-4-15(5-3-12)18-11-14(10-16(18)19)17-13-6-8-21(20)9-7-13/h2-5,13-14,17H,6-11H2,1H3
• InChIKey: CYCREIPYQPGSBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[(1-oxo-1λ^4-thian-4-yl)amino]pyrrolidin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[(1-oxo-1λ^4-thian-4-yl)amino]pyrrolidin-2-one
• 别名: 1-(4-methylphenyl)-4-[(1-oxidotetrahydro-2H-thiopyran-4-yl)amino]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.948399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.877241
• LogD (pH = 7.4): -1.2174106
• Log P: -0.044701494
• 摩尔折射率: 85.7458 cm^3
• 极化性: 33.545967 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.72
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3