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

• ChemBase编号: 618198
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Nc1ccc(C(=O)C)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H23N3O5/c1-12(23)13-3-5-14(6-4-13)20-18(27)22-9-7-19(8-10-22)15(17(25)26)11-16(24)21(19)2/h3-6,15H,7-11H2,1-2H3,(H,20,27)(H,25,26)
• InChIKey: RRDMOHYBWZVMAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9618242
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8806353
• LogD (pH = 7.4): -3.5150244
• Log P: -0.3344656
• 摩尔折射率: 98.387 cm^3
• 极化性: 37.009823 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.23
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 3