9-[(5-ethylpyridin-2-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 757421
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: C12(CCN(CC1)Cc1ncc(cc1)CC)OCCCC2O
• Canonical SMILES: CCc1ccc(nc1)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H26N2O2/c1-2-14-5-6-15(18-12-14)13-19-9-7-17(8-10-19)16(20)4-3-11-21-17/h5-6,12,16,20H,2-4,7-11,13H2,1H3
• InChIKey: PSQHDDSORHRIKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4254016
• LogD (pH = 7.4): 1.1311795
• Log P: 1.3968494
• 摩尔折射率: 83.4324 cm^3
• 极化性: 32.827335 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: 2.92
• LOG S: -1.5
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 3