8-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 773404
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C1(=O)OC2(CCN(Cc3cc(Cn4ncnc4)c(cc3)OC)CC2)CO1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCC2(CC1)COC(=O)O2
• InChI: InChI=1S/C18H22N4O4/c1-24-16-3-2-14(8-15(16)10-22-13-19-12-20-22)9-21-6-4-18(5-7-21)11-25-17(23)26-18/h2-3,8,12-13H,4-7,9-11H2,1H3
• InChIKey: XJWRTGFQQIGPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.4579122
• LogD (pH = 7.4): 0.3047208
• Log P: 1.3535048
• 摩尔折射率: 106.174 cm^3
• 极化性: 36.43248 Å^3
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.3
• LOG S: -1.06
• 极化表面积: 78.71 Å^2
• 可自由旋转的化学键: 5