6-[(3,5-dimethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 434444
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: C12(C(C1)C(=O)NCCc1c(OC)cccc1)CCN(Cc1cc(cc(c1)C)C)CC2
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CC21CCN(CC2)Cc1cc(C)cc(c1)C
• InChI: InChI=1S/C26H34N2O2/c1-19-14-20(2)16-21(15-19)18-28-12-9-26(10-13-28)17-23(26)25(29)27-11-8-22-6-4-5-7-24(22)30-3/h4-7,14-16,23H,8-13,17-18H2,1-3H3,(H,27,29)
• InChIKey: AAEVGUYFIUKOIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3,5-dimethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(3,5-dimethylphenyl)methyl]-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(3,5-dimethylbenzyl)-N-[2-(2-methoxyphenyl)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.745403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1721443
• LogD (pH = 7.4): 2.727691
• Log P: 4.410133
• 摩尔折射率: 122.8362 cm^3
• 极化性: 47.521652 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.2
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6