8-[5-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 651326
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1c(onc1C)c1cnc(N2CCC3(OCCC3)CC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C16H20N4O2/c1-12-18-15(22-19-12)13-3-4-14(17-11-13)20-8-6-16(7-9-20)5-2-10-21-16/h3-4,11H,2,5-10H2,1H3
• InChIKey: PUYCVHRKIFNNTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9621875
• LogD (pH = 7.4): 2.0452766
• Log P: 2.0464513
• 摩尔折射率: 94.8914 cm^3
• 极化性: 31.699177 Å^3
• 极化表面积: 64.28 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.04
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 2