N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N,1-dimethyl-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 397041
• 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)c2n(c(cc2)c2ccccc2)C)C)[C@@H](C1)O
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C(=O)c1ccc(n1C)c1ccccc1)C
• InChI: InChI=1S/C17H20N2O4S/c1-18-13(12-6-4-3-5-7-12)8-9-14(18)17(21)19(2)15-10-24(22,23)11-16(15)20/h3-9,15-16,20H,10-11H2,1-2H3/t15-,16-/m1/s1
• InChIKey: POXLYHBMDOZRAH-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]-N,1-dimethyl-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N,1-dimethyl-5-phenylpyrrole-2-carboxamide
• 别名: N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N,1-dimethyl-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.695103
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1518149
• LogD (pH = 7.4): 0.15181474
• Log P: 0.15181497
• 摩尔折射率: 90.711 cm^3
• 极化性: 36.849174 Å^3
• 极化表面积: 79.61 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: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -2.42
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 3