N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N,2,8-trimethylquinoline-4-carboxamide

• ChemBase编号: 851422
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: S1(=O)(=O)C[C@@H](N(C(=O)c2c3c(nc(c2)C)c(ccc3)C)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1cc(C)nc2c1cccc2C)C
• InChI: InChI=1S/C17H20N2O4S/c1-10-5-4-6-12-13(7-11(2)18-16(10)12)17(21)19(3)14-8-24(22,23)9-15(14)20/h4-7,14-15,20H,8-9H2,1-3H3/t14-,15-/m1/s1
• InChIKey: WQVOGFHQKFYXTA-HUUCEWRRSA-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,2,8-trimethylquinoline-4-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,2,8-trimethylquinoline-4-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N,2,8-trimethylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15965678
• LogD (pH = 7.4): 0.16342491
• Log P: 0.16347338
• 摩尔折射率: 89.7183 cm^3
• 极化性: 36.58932 Å^3
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.7
• 极化表面积: 87.57 Å^2
• 可自由旋转的化学键: 2