7-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 623150
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(n[nH]c1CCN1C(=O)CCC2(C1)COCC2)c1ccccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1[nH]nc(n1)c1ccccc1)COCC2
• InChI: InChI=1S/C18H22N4O2/c23-16-6-8-18(9-11-24-13-18)12-22(16)10-7-15-19-17(21-20-15)14-4-2-1-3-5-14/h1-5H,6-13H2,(H,19,20,21)
• InChIKey: IGGXSLZZBJVQHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-[2-(5-phenyl-2H-1,2,4-triazol-3-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• Acid pKa: 8.770334
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.855554
• LogD (pH = 7.4): 1.8381891
• Log P: 1.8557973
• 摩尔折射率: 102.3312 cm^3
• 极化性: 35.38613 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.94
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4