5-[1-(1,1-dioxo-1λ6-thiane-4-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 333119
• 分子式: C17H27N3O5S
• 平均质量: 385.47838
• 单一同位素质量: 385.16714198
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)C2CCS(=O)(=O)CC2)CC1)CCC
• Canonical SMILES: CCCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H27N3O5S/c1-2-7-17(15(22)18-16(23)19-17)13-3-8-20(9-4-13)14(21)12-5-10-26(24,25)11-6-12/h12-13H,2-11H2,1H3,(H2,18,19,22,23)
• InChIKey: IBIZKURIUGJCPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]piperidin-4-yl}-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.179627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82425267
• LogD (pH = 7.4): -0.8249555
• Log P: -0.82424295
• 摩尔折射率: 95.2752 cm^3
• 极化性: 37.794136 Å^3
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.29
• LOG S: -3.07
• 极化表面积: 112.65 Å^2
• 可自由旋转的化学键: 4