6-[(4-methoxy-3-methylphenyl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 362005
• 分子式: C25H29F3N2O2
• 平均质量: 446.5051696
• 单一同位素质量: 446.21811284
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(Cc1cc(c(cc1)OC)C)CC2
• Canonical SMILES: COc1ccc(cc1C)CN1CCC2(CC1)CC2C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O2/c1-17-13-18(7-8-22(17)32-2)16-30-11-9-24(10-12-30)14-21(24)23(31)29-15-19-5-3-4-6-20(19)25(26,27)28/h3-8,13,21H,9-12,14-16H2,1-2H3,(H,29,31)
• InChIKey: JWJNPWVQJGMSEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-methoxy-3-methylphenyl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-[(4-methoxy-3-methylphenyl)methyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-(4-methoxy-3-methylbenzyl)-N-[2-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.031003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5047864
• LogD (pH = 7.4): 3.227095
• Log P: 4.4858985
• 摩尔折射率: 119.0137 cm^3
• 极化性: 44.855457 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: 4.41
• LOG S: -5.17
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5