1-(4-ethoxy-3-methylphenyl)-4-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}butane-1,4-dione

• ChemBase编号: 482644
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: C12(C(=O)NCCC2)CN(C(=O)CCC(=O)c2cc(c(cc2)OCC)C)CC1
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C21H28N2O4/c1-3-27-18-7-5-16(13-15(18)2)17(24)6-8-19(25)23-12-10-21(14-23)9-4-11-22-20(21)26/h5,7,13H,3-4,6,8-12,14H2,1-2H3,(H,22,26)
• InChIKey: MDJQHKGOQJKGGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-methylphenyl)-4-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-ethoxy-3-methylphenyl)-4-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}butane-1,4-dione
• 别名: 2-[4-(4-ethoxy-3-methylphenyl)-4-oxobutanoyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 14.040655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4369565
• LogD (pH = 7.4): 1.4369565
• Log P: 1.4369566
• 摩尔折射率: 102.9389 cm^3
• 极化性: 39.580128 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.49
• LOG S: -3.19
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6