8-(4-methoxy-3-methylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 570495
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1cc(c(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H24N2O5/c1-12-10-13(4-5-15(12)26-3)17(23)21-8-6-19(7-9-21)14(18(24)25)11-16(22)20(19)2/h4-5,10,14H,6-9,11H2,1-3H3,(H,24,25)
• InChIKey: SLMRJRUCHFUFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-methoxy-3-methylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(4-methoxy-3-methylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-(4-methoxy-3-methylbenzoyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.951053
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1464273
• LogD (pH = 7.4): -2.7763622
• Log P: 0.41011247
• 摩尔折射率: 95.0273 cm^3
• 极化性: 36.197792 Å^3
• 极化表面积: 87.15 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: 1
• Log P: 0.99
• LOG S: -2.67
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 3