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

• ChemBase编号: 515147
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC)CN1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-24-14-4-3-12(9-15(14)25-2)11-20-7-5-18(6-8-20)13(17(22)23)10-16(21)19-18/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: ORWPBPCXBFJDNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5660183
• LogD (pH = 7.4): -2.6316967
• Log P: -2.5643508
• 摩尔折射率: 91.2235 cm^3
• 极化性: 35.61755 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6980753

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.0
• LOG S: -3.05
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5