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

• ChemBase编号: 402211
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Cc1ccc(cc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C19H24N2O4/c1-13-3-5-14(6-4-13)11-17(23)21-9-7-19(8-10-21)15(18(24)25)12-16(22)20(19)2/h3-6,15H,7-12H2,1-2H3,(H,24,25)
• InChIKey: STLDVJNYMUPMBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1528964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8154154
• LogD (pH = 7.4): -2.5169992
• Log P: 0.54794914
• 摩尔折射率: 92.6155 cm^3
• 极化性: 35.694958 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.47
• LOG S: -2.97
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3