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

• ChemBase编号: 636039
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CCc1oc(cc1)c1ccc(cc1)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CCc1ccc(o1)c1ccc(cc1)C
• InChI: InChI=1S/C21H22N2O4/c1-14-2-4-15(5-3-14)17-8-6-16(27-17)7-9-19(25)23-11-10-21(13-23)12-18(24)22-20(21)26/h2-6,8H,7,9-13H2,1H3,(H,22,24,26)
• InChIKey: DPOGVANBOADGIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.110261
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5507507
• LogD (pH = 7.4): 1.5499256
• Log P: 1.5507613
• 摩尔折射率: 99.3207 cm^3
• 极化性: 39.35424 Å^3
• 极化表面积: 79.62 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.98
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 4