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

• ChemBase编号: 633846
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1CCCC(=O)N1CC2(COCC2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)COCC2)CCCc1onc(n1)c1ccncc1
• InChI: InChI=1S/C19H24N4O3/c24-17(23-11-2-7-19(13-23)8-12-25-14-19)4-1-3-16-21-18(22-26-16)15-5-9-20-10-6-15/h5-6,9-10H,1-4,7-8,11-14H2
• InChIKey: KRUCSFLOZZGIHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• IUPAC传统名: 1-{2-oxa-7-azaspiro[4.5]decan-7-yl}-4-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-one
• 别名: 7-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)butanoyl]-2-oxa-7-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): 1.4720793
• LogD (pH = 7.4): 1.4726291
• Log P: 1.4726361
• 摩尔折射率: 107.2849 cm^3
• 极化性: 37.383698 Å^3
• 极化表面积: 81.35 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: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.39
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 5