7-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 704438
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CCCc1nc(no1)c1cc(ccc1)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CCCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C20H22N4O4/c1-13-4-2-5-14(10-13)18-22-16(28-23-18)6-3-7-17(26)24-9-8-20(12-24)11-15(25)21-19(20)27/h2,4-5,10H,3,6-9,11-12H2,1H3,(H,21,25,27)
• InChIKey: LJHCCEHVTZGDTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{4-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butanoyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6803589
• LogD (pH = 7.4): 1.6795315
• Log P: 1.6803696
• 摩尔折射率: 111.8157 cm^3
• 极化性: 38.81942 Å^3
• 极化表面积: 105.4 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: 1.96
• LOG S: -3.12
• 极化表面积: 105.4 Å^2
• 可自由旋转的化学键: 5