9-[(1-methyl-1H-imidazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 516346
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1(n(cnc1)C)CN1CCC2(CC1)CCOCC2
• Canonical SMILES: Cn1cncc1CN1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C14H23N3O/c1-16-12-15-10-13(16)11-17-6-2-14(3-7-17)4-8-18-9-5-14/h10,12H,2-9,11H2,1H3
• InChIKey: WBYPVPGNTZLNCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1-methyl-1H-imidazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 9-[(3-methylimidazol-4-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane
• 别名: 9-[(1-methyl-1H-imidazol-5-yl)methyl]-3-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5317252
• LogD (pH = 7.4): -0.46508014
• Log P: 0.55476576
• 摩尔折射率: 73.0447 cm^3
• 极化性: 28.075315 Å^3
• 极化表面积: 30.29 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: 0
• Log P: -0.09
• LOG S: 0.07
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 2