3-fluoro-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 630992
• 分子式: C14H16FN3O4S
• 平均质量: 341.3579432
• 单一同位素质量: 341.08455523
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N([C@@H]1CS(=O)(=O)C[C@H]1O)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1nc2n(c1F)cc(cc2)C)C
• InChI: InChI=1S/C14H16FN3O4S/c1-8-3-4-11-16-12(13(15)18(11)5-8)14(20)17(2)9-6-23(21,22)7-10(9)19/h3-5,9-10,19H,6-7H2,1-2H3/t9-,10-/m1/s1
• InChIKey: LUKMDGZOXSCQLF-NXEZZACHSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9220771
• LogD (pH = 7.4): -0.9219335
• Log P: -0.92193145
• 摩尔折射率: 80.8828 cm^3
• 极化性: 31.052526 Å^3
• 极化表面积: 91.98 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: -1.38
• LOG S: -1.82
• 极化表面积: 91.98 Å^2
• 可自由旋转的化学键: 2