8-[(2-methyl-1H-imidazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 733302
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: n1c(c[nH]c1C)CN1CCC2(OCC(C2)O)CC1
• Canonical SMILES: OC1COC2(C1)CCN(CC2)Cc1nc([nH]c1)C
• InChI: InChI=1S/C13H21N3O2/c1-10-14-7-11(15-10)8-16-4-2-13(3-5-16)6-12(17)9-18-13/h7,12,17H,2-6,8-9H2,1H3,(H,14,15)
• InChIKey: NLZKMUXFNCGINZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2-methyl-1H-imidazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-[(2-methyl-1H-imidazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[(2-methyl-1H-imidazol-4-yl)methyl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 13.394405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7348778
• LogD (pH = 7.4): -1.6507215
• Log P: -0.85623616
• 摩尔折射率: 68.698 cm^3
• 极化性: 26.870777 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -0.3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 2