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

• ChemBase编号: 486657
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: n1c(c[nH]c1CCCC)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C17H29N3O2/c1-2-3-6-16-18-12-14(19-16)13-20-9-7-17(8-10-20)15(21)5-4-11-22-17/h12,15,21H,2-11,13H2,1H3,(H,18,19)
• InChIKey: IXOKXIMRWDWWMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.207578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53944296
• LogD (pH = 7.4): 0.948438
• Log P: 1.2507997
• 摩尔折射率: 87.1715 cm^3
• 极化性: 34.224842 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 2.43
• LOG S: -2.51
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5