3-[ethyl({[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 639530
• 分子式: C14H22N2O4S
• 平均质量: 314.40048
• 单一同位素质量: 314.13002819
• SMILES: S1(=O)(=O)CC(N(Cc2c(c(ncc2CO)C)O)CC)CC1
• Canonical SMILES: CCN(C1CCS(=O)(=O)C1)Cc1c(CO)cnc(c1O)C
• InChI: InChI=1S/C14H22N2O4S/c1-3-16(12-4-5-21(19,20)9-12)7-13-11(8-17)6-15-10(2)14(13)18/h6,12,17-18H,3-5,7-9H2,1-2H3
• InChIKey: KVJNZSKOYSLZEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[ethyl({[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[ethyl({[3-hydroxy-5-(hydroxymethyl)-2-methylpyridin-4-yl]methyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: 4-{[(1,1-dioxidotetrahydro-3-thienyl)(ethyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

理论计算性质

JChem

• Acid pKa: 8.216673
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.395358
• LogD (pH = 7.4): -1.2530444
• Log P: -1.3244808
• 摩尔折射率: 81.1317 cm^3
• 极化性: 32.161137 Å^3
• 极化表面积: 90.73 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: -0.67
• LOG S: 0.09
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5