4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1λ6-thiane-1,1-dione

• ChemBase编号: 667986
• 分子式: C15H25NO5S
• 平均质量: 331.4277
• 单一同位素质量: 331.14534391
• SMILES: S1(=O)(=O)CCC(C(=O)N2CCC3(CC2)OCCCC3O)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H25NO5S/c17-13-2-1-9-21-15(13)5-7-16(8-6-15)14(18)12-3-10-22(19,20)11-4-12/h12-13,17H,1-11H2
• InChIKey: QLMKFJZNRPNQPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}-1λ^6-thiane-1,1-dione
• 别名: 9-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6226566
• LogD (pH = 7.4): -1.622656
• Log P: -1.6226559
• 摩尔折射率: 82.2331 cm^3
• 极化性: 32.967262 Å^3
• 极化表面积: 83.91 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: 5
• 质子供体: 1
• Log P: -0.87
• LOG S: -0.87
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 1