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

• ChemBase编号: 417247
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1cc(C(=O)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-20-16(22)10-14(18(25)26)19(20)5-7-21(8-6-19)11-12-3-4-15(27-2)13(9-12)17(23)24/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: ZIRYURXWVPXZKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1223018
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.039572
• LogD (pH = 7.4): -5.72729
• Log P: -2.8484015
• 摩尔折射率: 96.9132 cm^3
• 极化性: 37.313957 Å^3
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.46
• 极化表面积: 107.38 Å^2
• 可自由旋转的化学键: 5