8-[2-(3,4-dimethoxyphenyl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 840288
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-26-14-4-3-12(9-15(14)27-2)10-17(23)21-7-5-19(6-8-21)13(18(24)25)11-16(22)20-19/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,20,22)(H,24,25)
• InChIKey: FUNAAIIWHFYKDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.028251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9868709
• LogD (pH = 7.4): -3.6471343
• Log P: -0.50449085
• 摩尔折射率: 95.604 cm^3
• 极化性: 37.197258 Å^3
• 极化表面积: 105.17 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: 6
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.99
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 5