1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 694796
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)CCc1c(C)cccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)CCc1ccccc1C)C
• InChI: InChI=1S/C20H26N2O4/c1-14-5-3-4-6-15(14)7-8-17(23)22-11-9-20(10-12-22)16(19(25)26)13-18(24)21(20)2/h3-6,16H,7-13H2,1-2H3,(H,25,26)
• InChIKey: GJFCBJDWVYIKCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-8-[3-(2-methylphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.25399
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27521372
• LogD (pH = 7.4): -2.0034893
• Log P: 0.99251777
• 摩尔折射率: 97.2165 cm^3
• 极化性: 37.53102 Å^3
• 极化表面积: 77.92 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: 1.98
• LOG S: -3.5
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4