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

• ChemBase编号: 585732
• 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(CC(=O)N(c1ccccc1)C)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)CC(=O)N(c1ccccc1)C)C
• InChI: InChI=1S/C19H25N3O4/c1-20(14-6-4-3-5-7-14)17(24)13-22-10-8-19(9-11-22)15(18(25)26)12-16(23)21(19)2/h3-7,15H,8-13H2,1-2H3,(H,25,26)
• InChIKey: IRLIVYKAQXBALR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6561053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9188144
• LogD (pH = 7.4): -3.2294836
• Log P: -2.925063
• 摩尔折射率: 96.059 cm^3
• 极化性: 37.289158 Å^3
• 极化表面积: 81.16 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: 0.88
• LOG S: -2.57
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4