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

• ChemBase编号: 640490
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)c2cn3c(nc(c3)c3ccccc3)cc2)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C18H17N3O4S/c22-16-11-26(24,25)10-15(16)20-18(23)13-6-7-17-19-14(9-21(17)8-13)12-4-2-1-3-5-12/h1-9,15-16,22H,10-11H2,(H,20,23)/t15-,16-/m1/s1
• InChIKey: CDKATEPTRPWPCN-HZPDHXFCSA-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]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.603343
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.23354727
• LogD (pH = 7.4): -0.046314463
• Log P: -0.043269593
• 摩尔折射率: 95.9102 cm^3
• 极化性: 38.5125 Å^3
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.35
• 极化表面积: 100.77 Å^2
• 可自由旋转的化学键: 3