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

• ChemBase编号: 498294
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: n1c(noc1CCC(=O)N1CCC2(OCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCC2(CC1)CCCO2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c23-17(22-12-10-19(11-13-22)9-4-14-24-19)8-7-16-20-18(21-25-16)15-5-2-1-3-6-15/h1-3,5-6H,4,7-14H2
• InChIKey: QSQSICHEOADLIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9259362
• LogD (pH = 7.4): 1.9259363
• Log P: 1.9259363
• 摩尔折射率: 104.9409 cm^3
• 极化性: 36.422142 Å^3
• 极化表面积: 68.46 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.01
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 4