2-ethyl-2-hydroxy-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one

• ChemBase编号: 561130
• 分子式: C15H27NO3
• 平均质量: 269.37978
• 单一同位素质量: 269.19909373
• SMILES: C(=O)(N1CCC2(CC1)CCOCC2)C(O)(CC)CC
• Canonical SMILES: CCC(C(=O)N1CCC2(CC1)CCOCC2)(CC)O
• InChI: InChI=1S/C15H27NO3/c1-3-15(18,4-2)13(17)16-9-5-14(6-10-16)7-11-19-12-8-14/h18H,3-12H2,1-2H3
• InChIKey: KEASPXCSZYYJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-2-hydroxy-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one
• IUPAC传统名: 2-ethyl-2-hydroxy-1-{3-oxa-9-azaspiro[5.5]undecan-9-yl}butan-1-one
• 别名: 3-(3-oxa-9-azaspiro[5.5]undec-9-ylcarbonyl)pentan-3-ol

理论计算性质

JChem

• Acid pKa: 12.828527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2613066
• LogD (pH = 7.4): 1.2613051
• Log P: 1.2613066
• 摩尔折射率: 74.9317 cm^3
• 极化性: 29.428865 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.26
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3