N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-2-[(2-methylphenyl)sulfanyl]acetamide

• ChemBase编号: 499965
• 分子式: C14H19NO4S2
• 平均质量: 329.43496
• 单一同位素质量: 329.07555009
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(C(=O)CSc1c(C)cccc1)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)CSc1ccccc1C)C
• InChI: InChI=1S/C14H19NO4S2/c1-10-5-3-4-6-13(10)20-7-14(17)15(2)11-8-21(18,19)9-12(11)16/h3-6,11-12,16H,7-9H2,1-2H3/t11-,12-/m1/s1
• InChIKey: FBIIROJZEYEQIC-VXGBXAGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.011732207
• LogD (pH = 7.4): 0.011731991
• Log P: 0.01173221
• 摩尔折射率: 82.9404 cm^3
• 极化性: 33.34874 Å^3
• 极化表面积: 74.68 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: 0.2
• LOG S: -1.77
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 4