1-[1-(6-methylpyridin-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-6-azaspiro[2.5]octane

• ChemBase编号: 697418
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(n(nc(n1)COc1ccccc1)c1nc(ccc1)C)C1C2(C1)CCNCC2
• Canonical SMILES: Cc1cccc(n1)n1nc(nc1C1CC21CCNCC2)COc1ccccc1
• InChI: InChI=1S/C22H25N5O/c1-16-6-5-9-20(24-16)27-21(18-14-22(18)10-12-23-13-11-22)25-19(26-27)15-28-17-7-3-2-4-8-17/h2-9,18,23H,10-15H2,1H3
• InChIKey: WJXKQOBXANWCIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(6-methylpyridin-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-6-azaspiro[2.5]octane
• IUPAC传统名: 1-[2-(6-methylpyridin-2-yl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane
• 别名: 1-[1-(6-methylpyridin-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]-6-azaspiro[2.5]octane

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 2.75
• LOG S: -3.28
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -0.013290064
• LogD (pH = 7.4): 0.54705083
• Log P: 3.3411202
• 摩尔折射率: 109.0222 cm^3
• 极化性: 41.711025 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1