2-methyl-6-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenol

• ChemBase编号: 665084
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: c1(c(c(ccc1)C)O)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: Oc1c(cccc1C)CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C17H25NO2/c1-14-3-2-4-15(16(14)19)13-18-9-5-17(6-10-18)7-11-20-12-8-17/h2-4,19H,5-13H2,1H3
• InChIKey: NYPVYASHNVCKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenol
• IUPAC传统名: 2-methyl-6-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenol
• 别名: 2-methyl-6-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)phenol

理论计算性质

JChem

• Acid pKa: 8.677004
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68729204
• LogD (pH = 7.4): 0.41891053
• Log P: 1.5287232
• 摩尔折射率: 82.3378 cm^3
• 极化性: 31.87546 Å^3
• 极化表面积: 32.7 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: 2.06
• LOG S: -1.38
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 2