2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane

• ChemBase编号: 675809
• 分子式: C17H28ClN3O
• 平均质量: 325.87672
• 单一同位素质量: 325.19209021
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC2(CCC1)CCOCC2
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCCC2(C1)CCOCC2
• InChI: InChI=1S/C17H28ClN3O/c1-2-3-5-15-19-14(16(18)20-15)12-21-9-4-6-17(13-21)7-10-22-11-8-17/h2-13H2,1H3,(H,19,20)
• InChIKey: RMJWQRFUUQSPIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• IUPAC传统名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane
• 别名: 2-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-9-oxa-2-azaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 10.318533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9132399
• LogD (pH = 7.4): 2.4369617
• Log P: 2.6802611
• 摩尔折射率: 90.6698 cm^3
• 极化性: 35.507122 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -3.17
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5