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

• ChemBase编号: 725181
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: n1c(c[nH]c1CCCC)CN1CCC2(CC1)OCCCC2OC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)OCCCC2OC
• InChI: InChI=1S/C18H31N3O2/c1-3-4-7-17-19-13-15(20-17)14-21-10-8-18(9-11-21)16(22-2)6-5-12-23-18/h13,16H,3-12,14H2,1-2H3,(H,19,20)
• InChIKey: GDYWVOVQZPFHRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.137863 Å^3
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.28665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7842968
• LogD (pH = 7.4): 1.242244
• Log P: 1.8939261
• 摩尔折射率: 91.9227 cm^3

Provided by Chembridge

• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.32
• LOG S: -3.37