2-[(2-methylphenyl)sulfanyl]-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one

• ChemBase编号: 471944
• 分子式: C18H25NO2S
• 平均质量: 319.4616
• 单一同位素质量: 319.16060005
• SMILES: N1(C(=O)CSc2c(C)cccc2)CCC2(CC1)CCOCC2
• Canonical SMILES: O=C(N1CCC2(CC1)CCOCC2)CSc1ccccc1C
• InChI: InChI=1S/C18H25NO2S/c1-15-4-2-3-5-16(15)22-14-17(20)19-10-6-18(7-11-19)8-12-21-13-9-18/h2-5H,6-14H2,1H3
• InChIKey: FBSUGXNAOPMWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methylphenyl)sulfanyl]-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethan-1-one
• IUPAC传统名: 2-[(2-methylphenyl)sulfanyl]-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}ethanone
• 别名: 9-{[(2-methylphenyl)thio]acetyl}-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 18.847729
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5368593
• LogD (pH = 7.4): 2.5368593
• Log P: 2.5368593
• 摩尔折射率: 92.4209 cm^3
• 极化性: 35.83738 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.06
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3