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

• ChemBase编号: 465056
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1c(n[nH]c1CCN1C(=O)CCC2(C1)COCC2)c1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1[nH]nc(n1)c1cccnc1)COCC2
• InChI: InChI=1S/C17H21N5O2/c23-15-3-5-17(6-9-24-12-17)11-22(15)8-4-14-19-16(21-20-14)13-2-1-7-18-10-13/h1-2,7,10H,3-6,8-9,11-12H2,(H,19,20,21)
• InChIKey: IYOZBZPVVUSWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(3-pyridin-3-yl-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: 7.9848847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.613839
• LogD (pH = 7.4): 0.5247035
• Log P: 0.62203014
• 摩尔折射率: 100.1743 cm^3
• 极化性: 34.506603 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 0.55
• LOG S: -1.93
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4