1-{2,7-diazaspiro[4.5]decan-2-yl}-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 561331
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nc(on1)CCC(=O)N1CC2(CC1)CNCCC2)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H26N4O2/c1-15-5-2-3-6-16(15)19-22-17(26-23-19)7-8-18(25)24-12-10-20(14-24)9-4-11-21-13-20/h2-3,5-6,21H,4,7-14H2,1H3
• InChIKey: FIFSSVFPLYIVBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-diazaspiro[4.5]decan-2-yl}-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• IUPAC传统名: 1-{2,7-diazaspiro[4.5]decan-2-yl}-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
• 别名: 2-{3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl}-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8476485
• LogD (pH = 7.4): -0.13804376
• Log P: 2.4979484
• 摩尔折射率: 111.5629 cm^3
• 极化性: 39.011837 Å^3
• 极化表面积: 71.26 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: 1
• Log P: 3.09
• LOG S: -4.42
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4