1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]-N-(2-hydroxyethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 795495
• 分子式: C16H24N2O6S
• 平均质量: 372.43656
• 单一同位素质量: 372.1355075
• SMILES: c1(c(=O)n(c(cc1C)C)CC)C(=O)N([C@@H]1CS(=O)(=O)C[C@H]1O)CCO
• Canonical SMILES: OCCN(C(=O)c1c(C)cc(n(c1=O)CC)C)[C@@H]1CS(=O)(=O)C[C@H]1O
• InChI: InChI=1S/C16H24N2O6S/c1-4-17-11(3)7-10(2)14(15(17)21)16(22)18(5-6-19)12-8-25(23,24)9-13(12)20/h7,12-13,19-20H,4-6,8-9H2,1-3H3/t12-,13-/m1/s1
• InChIKey: JRGZKANRBVPNTR-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-(2-hydroxyethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]-N-(2-hydroxyethyl)-4,6-dimethyl-2-oxopyridine-3-carboxamide
• 别名: 1-ethyl-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]-N-(2-hydroxyethyl)-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.688742
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.329882
• LogD (pH = 7.4): -2.3298807
• Log P: -2.3298805
• 摩尔折射率: 93.0084 cm^3
• 极化性: 36.229355 Å^3
• 极化表面积: 115.22 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: 6
• 质子供体: 2
• Log P: -1.94
• LOG S: -1.57
• 极化表面积: 116.91 Å^2
• 可自由旋转的化学键: 5