4-[1-methyl-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.5]decan-2-one

• ChemBase编号: 556784
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(C2C3(OC(=O)C2)CCCCC3)n(nc1c1cnccc1)C
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)c1nc(nn1C)c1cccnc1
• InChI: InChI=1S/C17H20N4O2/c1-21-16(19-15(20-21)12-6-5-9-18-11-12)13-10-14(22)23-17(13)7-3-2-4-8-17/h5-6,9,11,13H,2-4,7-8,10H2,1H3
• InChIKey: XFMPUWRNVQJCTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-methyl-3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]-1-oxaspiro[4.5]decan-2-one
• IUPAC传统名: 4-[2-methyl-5-(pyridin-3-yl)-1,2,4-triazol-3-yl]-1-oxaspiro[4.5]decan-2-one
• 别名: 4-(1-methyl-3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)-1-oxaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.173181
• LogD (pH = 7.4): 2.1798663
• Log P: 2.1799524
• 摩尔折射率: 106.4845 cm^3
• 极化性: 33.282402 Å^3
• 极化表面积: 69.9 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: 5
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.92
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 2