N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-2-(phenylsulfanyl)acetamide

• ChemBase编号: 441330
• 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)CSc1ccccc1)CC
• Canonical SMILES: CCN([C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)CSc1ccccc1
• InChI: InChI=1S/C14H19NO4S2/c1-2-15(12-9-21(18,19)10-13(12)16)14(17)8-20-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3/t12-,13-/m0/s1
• InChIKey: NBGUMIFBTPZUKA-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-ethyl-N-[(3R,4R)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-(phenylsulfanyl)acetamide
• 别名: N-ethyl-N-[(3R*,4R*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-2-(phenylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.695168
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14488123
• LogD (pH = 7.4): -0.14488144
• Log P: -0.14488122
• 摩尔折射率: 82.6478 cm^3
• 极化性: 33.422993 Å^3
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.99
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5