6-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 335185
• 分子式: C27H36N2O4
• 平均质量: 452.58574
• 单一同位素质量: 452.26750764
• SMILES: C1(C2(C1)CCN(Cc1c(cc(cc1)OC)OC)CC2)C(=O)N(CCOc1ccc(cc1)C)C
• Canonical SMILES: COc1cc(OC)ccc1CN1CCC2(CC1)CC2C(=O)N(CCOc1ccc(cc1)C)C
• InChI: InChI=1S/C27H36N2O4/c1-20-5-8-22(9-6-20)33-16-15-28(2)26(30)24-18-27(24)11-13-29(14-12-27)19-21-7-10-23(31-3)17-25(21)32-4/h5-10,17,24H,11-16,18-19H2,1-4H3
• InChIKey: JIMQREDZCVIGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2,4-dimethoxyphenyl)methyl]-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,4-dimethoxybenzyl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1009398
• LogD (pH = 7.4): 2.8678164
• Log P: 3.5936315
• 摩尔折射率: 130.3395 cm^3
• 极化性: 50.772144 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.22
• LOG S: -2.67
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7