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

• ChemBase编号: 681294
• 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(CC2)Cc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-13(22)15-5-3-14(4-6-15)12-21-9-7-19(8-10-21)16(18(24)25)11-17(23)20(19)2/h3-6,16H,7-12H2,1-2H3,(H,24,25)
• InChIKey: OSEJOIDNQBOHCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7945929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4499907
• LogD (pH = 7.4): -2.5839455
• Log P: -2.450009
• 摩尔折射率: 93.5966 cm^3
• 极化性: 36.12731 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: 5
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.37
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4