9-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 497791
• 分子式: C18H25NO4S
• 平均质量: 351.4604
• 单一同位素质量: 351.15042929
• SMILES: C(=O)(N1CCC2(CC1)OCCCC2O)c1ccc(SCCO)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C18H25NO4S/c20-11-13-24-15-5-3-14(4-6-15)17(22)19-9-7-18(8-10-19)16(21)2-1-12-23-18/h3-6,16,20-21H,1-2,7-13H2
• InChIKey: GIOXZPWGMVRPGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-{4-[(2-hydroxyethyl)sulfanyl]benzoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-{4-[(2-hydroxyethyl)thio]benzoyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.972614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6100851
• LogD (pH = 7.4): 0.6100852
• Log P: 0.61008525
• 摩尔折射率: 96.0528 cm^3
• 极化性: 36.956825 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.33
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 4