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

• ChemBase编号: 422327
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: n1c(n[nH]c1CN1C(=O)CCC2(C1)COCC2)c1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1[nH]nc(n1)c1ccccc1)COCC2
• InChI: InChI=1S/C17H20N4O2/c22-15-6-7-17(8-9-23-12-17)11-21(15)10-14-18-16(20-19-14)13-4-2-1-3-5-13/h1-5H,6-12H2,(H,18,19,20)
• InChIKey: AKBTXXSYFHVRHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.037568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6637863
• LogD (pH = 7.4): 1.5777843
• Log P: 1.6650169
• 摩尔折射率: 97.6318 cm^3
• 极化性: 33.545547 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -2.41
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3