2-(dimethylamino)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]benzamide

• ChemBase编号: 401290
• 分子式: C13H18N2O4S
• 平均质量: 298.35802
• 单一同位素质量: 298.09872807
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2c(N(C)C)cccc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccccc1N(C)C
• InChI: InChI=1S/C13H18N2O4S/c1-15(2)11-6-4-3-5-9(11)13(17)14-10-7-20(18,19)8-12(10)16/h3-6,10,12,16H,7-8H2,1-2H3,(H,14,17)/t10-,12-/m1/s1
• InChIKey: TXJQRPQQDVYGID-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]benzamide
• IUPAC传统名: 2-(dimethylamino)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]benzamide
• 别名: 2-(dimethylamino)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.69437
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.75495523
• LogD (pH = 7.4): -0.75460964
• Log P: -0.75460505
• 摩尔折射率: 75.6962 cm^3
• 极化性: 29.491901 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: -0.92
• LOG S: -1.9
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3