9-[2-(6-methylpyridin-2-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 621524
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C12(CCN(CC1)CCc1nc(ccc1)C)OCCCC2O
• Canonical SMILES: Cc1cccc(n1)CCN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H26N2O2/c1-14-4-2-5-15(18-14)7-10-19-11-8-17(9-12-19)16(20)6-3-13-21-17/h2,4-5,16,20H,3,6-13H2,1H3
• InChIKey: NWDHQEFEIGCWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(6-methylpyridin-2-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[2-(6-methylpyridin-2-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[2-(6-methylpyridin-2-yl)ethyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1036873
• LogD (pH = 7.4): -0.3207995
• Log P: 0.8072423
• 摩尔折射率: 83.0811 cm^3
• 极化性: 32.753918 Å^3
• 极化表面积: 45.59 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: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -1.5
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3