4-{1-oxaspiro[4.5]decan-3-yl}-4H-1,2,4-triazole

• ChemBase编号: 852819
• 分子式: C11H17N3O
• 平均质量: 207.27218
• 单一同位素质量: 207.13716218
• SMILES: n1(C2CC3(OC2)CCCCC3)cnnc1
• Canonical SMILES: C1CCC2(CC1)OCC(C2)n1cnnc1
• InChI: InChI=1S/C11H17N3O/c1-2-4-11(5-3-1)6-10(7-15-11)14-8-12-13-9-14/h8-10H,1-7H2
• InChIKey: KLGPSICJDLDWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-oxaspiro[4.5]decan-3-yl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{1-oxaspiro[4.5]decan-3-yl}-1,2,4-triazole
• 别名: 4-(1-oxaspiro[4.5]dec-3-yl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.74201345
• LogD (pH = 7.4): 0.7422626
• Log P: 0.7422658
• 摩尔折射率: 58.6396 cm^3
• 极化性: 22.00289 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.04
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 1