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

• ChemBase编号: 744518
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)Nc1c(cc(cc1)C)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)Nc1ccc(cc1C)C)C
• InChI: InChI=1S/C19H25N3O4/c1-12-4-5-15(13(2)10-12)20-18(26)22-8-6-19(7-9-22)14(17(24)25)11-16(23)21(19)3/h4-5,10,14H,6-9,11H2,1-3H3,(H,20,26)(H,24,25)
• InChIKey: ALJRHYBEXSPPAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0340753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.34206846
• LogD (pH = 7.4): -2.0044723
• Log P: 1.1347296
• 摩尔折射率: 98.0666 cm^3
• 极化性: 36.762253 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: 1.4
• LOG S: -3.02
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 2