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

• ChemBase编号: 579655
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(nc(on1)CCC(=O)N1CCC2(CC(=O)NC2)CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C20H24N4O4/c1-27-15-5-3-2-4-14(15)19-22-17(28-23-19)6-7-18(26)24-10-8-20(9-11-24)12-16(25)21-13-20/h2-5H,6-13H2,1H3,(H,21,25)
• InChIKey: BTHXMTAOKPTGIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.938141
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9475403
• LogD (pH = 7.4): 0.94754034
• Log P: 0.94754046
• 摩尔折射率: 113.1624 cm^3
• 极化性: 39.49571 Å^3
• 极化表面积: 97.56 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: 1
• Log P: 0.75
• LOG S: -2.64
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5