1-{8-methyl-2,8-diazaspiro[4.5]decan-2-yl}-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one

• ChemBase编号: 681749
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(on1)CCC(=O)N1CC2(CC1)CCN(CC2)C)c1c(C)cccc1
• Canonical SMILES: CN1CCC2(CC1)CCN(C2)C(=O)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H28N4O2/c1-16-5-3-4-6-17(16)20-22-18(27-23-20)7-8-19(26)25-14-11-21(15-25)9-12-24(2)13-10-21/h3-6H,7-15H2,1-2H3
• InChIKey: PMEFUEADGILGGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.59768486
• LogD (pH = 7.4): 0.98223305
• Log P: 2.7599647
• 摩尔折射率: 117.0116 cm^3
• 极化性: 40.853127 Å^3
• 极化表面积: 62.47 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: 0.96
• LOG S: -2.7
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4