8-{[2-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 726435
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: N1(Cc2c(OCCO)cccc2)CCC2(OCC(C2)O)CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCC2(CC1)OCC(C2)O
• InChI: InChI=1S/C17H25NO4/c19-9-10-21-16-4-2-1-3-14(16)12-18-7-5-17(6-8-18)11-15(20)13-22-17/h1-4,15,19-20H,5-13H2
• InChIKey: AKAWKFJYFYAVEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-{[2-(2-hydroxyethoxy)phenyl]methyl}-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[2-(2-hydroxyethoxy)benzyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.298646
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6093466
• LogD (pH = 7.4): -0.84810925
• Log P: 0.20992397
• 摩尔折射率: 84.5802 cm^3
• 极化性: 33.264732 Å^3
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.85
• LOG S: -2.01
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 5