8-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 703432
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1(cnnc1)c1ccc(C(=O)N2CCC3(OCCC3)CC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C17H20N4O2/c22-16(20-9-7-17(8-10-20)6-1-11-23-17)14-2-4-15(5-3-14)21-12-18-19-13-21/h2-5,12-13H,1,6-11H2
• InChIKey: OGYFTCYGBUOOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[4-(1,2,4-triazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3645673
• LogD (pH = 7.4): 0.36470163
• Log P: 0.36470336
• 摩尔折射率: 99.0005 cm^3
• 极化性: 33.337402 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.16
• LOG S: -2.92
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 2