3-[(3,6-dimethylpyrazin-2-yl)methyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 537848
• 分子式: C12H18N2O2S
• 平均质量: 254.34852
• 单一同位素质量: 254.10889883
• SMILES: S1(=O)(=O)CC(Cc2nc(cnc2C)C)CCC1
• Canonical SMILES: Cc1cnc(c(n1)CC1CCCS(=O)(=O)C1)C
• InChI: InChI=1S/C12H18N2O2S/c1-9-7-13-10(2)12(14-9)6-11-4-3-5-17(15,16)8-11/h7,11H,3-6,8H2,1-2H3
• InChIKey: VWIDXZUUWQJBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,6-dimethylpyrazin-2-yl)methyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 3-[(3,6-dimethylpyrazin-2-yl)methyl]-1λ^6-thiane-1,1-dione
• 别名: 3-[(1,1-dioxidotetrahydro-2H-thiopyran-3-yl)methyl]-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.50159603
• LogD (pH = 7.4): -0.5015706
• Log P: -0.5015703
• 摩尔折射率: 66.122 cm^3
• 极化性: 26.576822 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.22
• LOG S: -1.24
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 2