6-[(2,5-dimethoxyphenyl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 344783
• 分子式: C25H29F3N2O3
• 平均质量: 462.5045696
• 单一同位素质量: 462.21302746
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: COc1ccc(c(c1)CN1CCC2(CC1)CC2C(=O)NCc1ccccc1C(F)(F)F)OC
• InChI: InChI=1S/C25H29F3N2O3/c1-32-19-7-8-22(33-2)18(13-19)16-30-11-9-24(10-12-30)14-21(24)23(31)29-15-17-5-3-4-6-20(17)25(26,27)28/h3-8,13,21H,9-12,14-16H2,1-2H3,(H,29,31)
• InChIKey: QNWUCMVBWGQJNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2,5-dimethoxyphenyl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(2,5-dimethoxyphenyl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(2,5-dimethoxybenzyl)-N-[2-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -4.47
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 4.0

JChem

• 摩尔折射率: 120.4357 cm^3
• 极化性: 45.64404 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.807023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3358219
• LogD (pH = 7.4): 3.1012886
• Log P: 3.814806