8-acetyl-2-[(2,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 316334
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(Cc2c(OC)cccc2OC)C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2
• Canonical SMILES: COc1cccc(c1CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C)OC
• InChI: InChI=1S/C20H28N2O5/c1-14(23)21-9-7-20(8-10-21)11-16(19(24)25)22(13-20)12-15-17(26-2)5-4-6-18(15)27-3/h4-6,16H,7-13H2,1-3H3,(H,24,25)
• InChIKey: ZLIIMHJSHUCXKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-[(2,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-[(2,6-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-(2,6-dimethoxybenzyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.3981833
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8206174
• LogD (pH = 7.4): -1.829912
• Log P: -1.8205967
• 摩尔折射率: 100.5638 cm^3
• 极化性: 39.283485 Å^3
• 极化表面积: 79.31 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: 1
• Log P: 0.82
• LOG S: -4.71
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5