8-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-dioxa-8-azaspiro[4.5]decane

• ChemBase编号: 449567
• 分子式: C16H20N4O4
• 平均质量: 332.3544
• 单一同位素质量: 332.14845514
• SMILES: n1c(onc1COC)c1cnc(N2CCC3(CC2)OCCO3)cc1
• Canonical SMILES: COCc1noc(n1)c1ccc(nc1)N1CCC2(CC1)OCCO2
• InChI: InChI=1S/C16H20N4O4/c1-21-11-13-18-15(24-19-13)12-2-3-14(17-10-12)20-6-4-16(5-7-20)22-8-9-23-16/h2-3,10H,4-9,11H2,1H3
• InChIKey: ZHOFMBJDARZCRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-dioxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}-1,4-dioxa-8-azaspiro[4.5]decane
• 别名: 8-{5-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}-1,4-dioxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0894895
• LogD (pH = 7.4): 2.1718495
• Log P: 2.1730127
• 摩尔折射率: 97.3365 cm^3
• 极化性: 33.218613 Å^3
• 极化表面积: 82.74 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: 7
• 质子供体: 0
• Log P: 0.46
• LOG S: -3.1
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 3