9-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 642182
• 分子式: C16H26ClN3O
• 平均质量: 311.85014
• 单一同位素质量: 311.17644015
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CC2(OCC1)CCCC2
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C16H26ClN3O/c1-2-3-6-14-18-13(15(17)19-14)11-20-9-10-21-16(12-20)7-4-5-8-16/h2-12H2,1H3,(H,18,19)
• InChIKey: HGZFBCPXXCSFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 10.318119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4827392
• LogD (pH = 7.4): 2.9575734
• Log P: 2.9694078
• 摩尔折射率: 85.4861 cm^3
• 极化性: 33.66831 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: 3.07
• LOG S: -3.09
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5