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

• ChemBase编号: 826598
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)Cc1c(cc(cc1)OC)OC)CC2)C
• Canonical SMILES: COc1cc(OC)ccc1CC(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C20H28N2O5/c1-21-13-20(12-16(21)19(24)25)6-8-22(9-7-20)18(23)10-14-4-5-15(26-2)11-17(14)27-3/h4-5,11,16H,6-10,12-13H2,1-3H3,(H,24,25)
• InChIKey: ZJZYRFBTDOWPLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5561057
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7126921
• LogD (pH = 7.4): -1.7135013
• Log P: -1.7126875
• 摩尔折射率: 100.6731 cm^3
• 极化性: 39.284084 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: 1.01
• LOG S: -4.88
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5