3-(3,4-dimethylphenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]propanamide

• ChemBase编号: 417689
• 分子式: C15H21NO4S
• 平均质量: 311.39654
• 单一同位素质量: 311.11912916
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)CCc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)CCc1ccc(c(c1)C)C
• InChI: InChI=1S/C15H21NO4S/c1-10-3-4-12(7-11(10)2)5-6-15(18)16-13-8-21(19,20)9-14(13)17/h3-4,7,13-14,17H,5-6,8-9H2,1-2H3,(H,16,18)/t13-,14-/m1/s1
• InChIKey: AZDWWHFKVXPFGZ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethylphenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]propanamide
• IUPAC传统名: 3-(3,4-dimethylphenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]propanamide
• 别名: 3-(3,4-dimethylphenyl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.335318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58892787
• LogD (pH = 7.4): 0.58892745
• Log P: 0.5889279
• 摩尔折射率: 80.0024 cm^3
• 极化性: 32.055367 Å^3
• 极化表面积: 83.47 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: 2
• Log P: 0.29
• LOG S: -1.72
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 4