8-[(2,5-dimethylphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 583681
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Nc1c(ccc(c1)C)C)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)Nc1cc(C)ccc1C)C(=O)O
• InChI: InChI=1S/C18H23N3O4/c1-11-3-4-12(2)14(9-11)19-17(25)21-7-5-18(6-8-21)13(16(23)24)10-15(22)20-18/h3-4,9,13H,5-8,10H2,1-2H3,(H,19,25)(H,20,22)(H,23,24)
• InChIKey: FPFKWEROHSUJNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,5-dimethylphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-[(2,5-dimethylphenyl)carbamoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[(2,5-dimethylphenyl)amino]carbonyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9647574
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6322937
• LogD (pH = 7.4): -2.2678816
• Log P: 0.9110536
• 摩尔折射率: 93.1699 cm^3
• 极化性: 34.930683 Å^3
• 极化表面积: 98.74 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: 3
• Log P: 0.34
• LOG S: -3.32
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 2