7-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 458879
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: n1c(noc1CCN1C(=O)CCC2(C1)COCC2)c1cnccc1
• Canonical SMILES: O=C1CCC2(CN1CCc1onc(n1)c1cccnc1)COCC2
• InChI: InChI=1S/C17H20N4O3/c22-15-3-5-17(6-9-23-12-17)11-21(15)8-4-14-19-16(20-24-14)13-2-1-7-18-10-13/h1-2,7,10H,3-6,8-9,11-12H2
• InChIKey: FYFPIHGLVXNNSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7723113
• LogD (pH = 7.4): 0.7780239
• Log P: 0.77809733
• 摩尔折射率: 97.9289 cm^3
• 极化性: 33.714874 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -2.35
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 4