2-[3-(5-methylfuran-2-yl)-5-{2-oxo-1-oxaspiro[4.4]nonan-4-yl}-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 626063
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c1(nc(nn1CC(=O)O)c1oc(cc1)C)C1C2(OC(=O)C1)CCCC2
• Canonical SMILES: OC(=O)Cn1nc(nc1C1CC(=O)OC21CCCC2)c1ccc(o1)C
• InChI: InChI=1S/C17H19N3O5/c1-10-4-5-12(24-10)15-18-16(20(19-15)9-13(21)22)11-8-14(23)25-17(11)6-2-3-7-17/h4-5,11H,2-3,6-9H2,1H3,(H,21,22)
• InChIKey: PIEYWVKSXYVMOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(5-methylfuran-2-yl)-5-{2-oxo-1-oxaspiro[4.4]nonan-4-yl}-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(5-methylfuran-2-yl)-5-{2-oxo-1-oxaspiro[4.4]nonan-4-yl}-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-(5-methyl-2-furyl)-5-(2-oxo-1-oxaspiro[4.4]non-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.240247
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.45128086
• LogD (pH = 7.4): -1.2909029
• Log P: 1.7322983
• 摩尔折射率: 107.6656 cm^3
• 极化性: 33.522068 Å^3
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.25
• 极化表面积: 107.45 Å^2
• 可自由旋转的化学键: 4