4-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase编号: 713254
• 分子式: C12H15ClN2O4S
• 平均质量: 318.7765
• 单一同位素质量: 318.04410565
• SMILES: c1(c(c(c([nH]c1=O)C)Cl)C)C(=O)N1CCS(=O)(=O)CC1
• Canonical SMILES: O=C(c1c(C)c(Cl)c([nH]c1=O)C)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C12H15ClN2O4S/c1-7-9(11(16)14-8(2)10(7)13)12(17)15-3-5-20(18,19)6-4-15/h3-6H2,1-2H3,(H,14,16)
• InChIKey: XITLPJYINACDRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC传统名: 4-(5-chloro-4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-1λ^6-thiomorpholine-1,1-dione
• 别名: 5-chloro-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]-4,6-dimethylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.671988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1411245
• LogD (pH = 7.4): -1.143149
• Log P: -1.1410983
• 摩尔折射率: 76.1543 cm^3
• 极化性: 29.492064 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.48
• LOG S: -1.57
• 极化表面积: 87.31 Å^2
• 可自由旋转的化学键: 1