2-[(2-methyl-1H-imidazol-4-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane

• ChemBase编号: 535359
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: n1c(c[nH]c1C)CN1CC2(CCC1)CCOCC2
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C14H23N3O/c1-12-15-9-13(16-12)10-17-6-2-3-14(11-17)4-7-18-8-5-14/h9H,2-8,10-11H2,1H3,(H,15,16)
• InChIKey: IGHLMZVLIYFEIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methyl-1H-imidazol-4-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• IUPAC传统名: 2-[(2-methyl-1H-imidazol-4-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• 别名: 2-[(2-methyl-1H-imidazol-4-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 13.442612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7864245
• LogD (pH = 7.4): -0.13746376
• Log P: 0.77153265
• 摩尔折射率: 72.035 cm^3
• 极化性: 28.078873 Å^3
• 极化表面积: 41.15 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: 0.09
• LOG S: -0.09
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2