1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 659428
• 分子式: C12H21NO3S
• 平均质量: 259.36504
• 单一同位素质量: 259.12421454
• SMILES: N1(C(=O)CSC)CCC2(CC1)OCCCC2O
• Canonical SMILES: CSCC(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C12H21NO3S/c1-17-9-11(15)13-6-4-12(5-7-13)10(14)3-2-8-16-12/h10,14H,2-9H2,1H3
• InChIKey: RQBDAVQIXLKDEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(methylsulfanyl)ethanone
• 别名: 9-[(methylthio)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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30894423
• LogD (pH = 7.4): -0.30894434
• Log P: -0.30894423
• 摩尔折射率: 68.6081 cm^3
• 极化性: 26.989983 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.56
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 2