methyl 5-[(1,1-dioxo-1λ6-thiolan-3-yl)(ethyl)carbamoyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 462241
• 分子式: C17H24N2O6S
• 平均质量: 384.44726
• 单一同位素质量: 384.1355075
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)OC)C(=O)N(C1CS(=O)(=O)CC1)CC
• Canonical SMILES: CCN(C(=O)c1cn(cc(c1=O)C(=O)OC)C(C)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C17H24N2O6S/c1-5-19(12-6-7-26(23,24)10-12)16(21)13-8-18(11(2)3)9-14(15(13)20)17(22)25-4/h8-9,11-12H,5-7,10H2,1-4H3
• InChIKey: IZEOSHCWSQPETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)carbamoyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: methyl 5-[(1,1-dioxo-1λ^6-thiolan-3-yl)(ethyl)carbamoyl]-1-isopropyl-4-oxopyridine-3-carboxylate
• 别名: methyl 5-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]carbonyl}-1-isopropyl-4-oxo-1,4-dihydro-3-pyridinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.2388036
• LogD (pH = 7.4): -0.23880279
• Log P: -0.23880278
• 摩尔折射率: 95.9114 cm^3
• 极化性: 37.58556 Å^3
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.82
• LOG S: -1.76
• 极化表面积: 102.75 Å^2
• 可自由旋转的化学键: 6