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

• ChemBase编号: 349880
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Nc1ccccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C17H21N3O4/c1-19-14(21)11-13(15(22)23)17(19)7-9-20(10-8-17)16(24)18-12-5-3-2-4-6-12/h2-6,13H,7-11H2,1H3,(H,18,24)(H,22,23)
• InChIKey: MRVJVQXAFAJTCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0123873
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3897084
• LogD (pH = 7.4): -3.0440369
• Log P: 0.107886896
• 摩尔折射率: 87.9842 cm^3
• 极化性: 33.247864 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.03
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2