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

• ChemBase编号: 516692
• 分子式: C12H23NO4S
• 平均质量: 277.38032
• 单一同位素质量: 277.13477922
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)CC(CC)CC)C)[C@@H](C1)O
• Canonical SMILES: CCC(CC(=O)N([C@@H]1CS(=O)(=O)C[C@H]1O)C)CC
• InChI: InChI=1S/C12H23NO4S/c1-4-9(5-2)6-12(15)13(3)10-7-18(16,17)8-11(10)14/h9-11,14H,4-8H2,1-3H3/t10-,11-/m1/s1
• InChIKey: YJJWROIMVAPJME-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17188703
• LogD (pH = 7.4): -0.17188655
• Log P: -0.17188632
• 摩尔折射率: 68.4723 cm^3
• 极化性: 28.170134 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: 0.03
• LOG S: -1.25
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5