4-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1λ6-thiane-1,1-dione

• ChemBase编号: 347046
• 分子式: C16H27NO5S
• 平均质量: 345.45428
• 单一同位素质量: 345.16099397
• SMILES: S1(=O)(=O)CCC(CC(=O)N2CCC3(CC2)OCCCC3O)CC1
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CC1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H27NO5S/c18-14-2-1-9-22-16(14)5-7-17(8-6-16)15(19)12-13-3-10-23(20,21)11-4-13/h13-14,18H,1-12H2
• InChIKey: HWVWRMNVLMZDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-(2-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-oxoethyl)-1λ^6-thiane-1,1-dione
• 别名: 9-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)acetyl]-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): -1.4340551
• LogD (pH = 7.4): -1.4340545
• Log P: -1.4340544
• 摩尔折射率: 86.8082 cm^3
• 极化性: 34.79506 Å^3
• 极化表面积: 83.91 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: 5
• 质子供体: 1
• Log P: -0.66
• LOG S: -1.16
• 极化表面积: 83.91 Å^2
• 可自由旋转的化学键: 2