N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-methyl-4-(thiophen-2-yl)butanamide

• ChemBase编号: 717689
• 分子式: C13H19NO4S2
• 平均质量: 317.42426
• 单一同位素质量: 317.07555009
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(C(=O)CCCc1sccc1)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)CCCc1cccs1)C
• InChI: InChI=1S/C13H19NO4S2/c1-14(11-8-20(17,18)9-12(11)15)13(16)6-2-4-10-5-3-7-19-10/h3,5,7,11-12,15H,2,4,6,8-9H2,1H3/t11-,12-/m1/s1
• InChIKey: ZDUBFXUNWUWDFJ-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-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-methyl-4-(thiophen-2-yl)butanamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-methyl-4-(2-thienyl)butanamide

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): 0.1432111
• LogD (pH = 7.4): 0.14321104
• Log P: 0.14321126
• 摩尔折射率: 76.4616 cm^3
• 极化性: 30.930927 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: 0.73
• LOG S: -1.45
• 极化表面积: 74.68 Å^2
• 可自由旋转的化学键: 5