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

• ChemBase编号: 456585
• 分子式: C25H28F3N3O2
• 平均质量: 459.5039296
• 单一同位素质量: 459.21336181
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(Cc1ccc(NC(=O)C)cc1)CC2
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCC2(CC1)CC2C(=O)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H28F3N3O2/c1-17(32)30-20-8-6-18(7-9-20)16-31-12-10-24(11-13-31)14-22(24)23(33)29-15-19-4-2-3-5-21(19)25(26,27)28/h2-9,22H,10-16H2,1H3,(H,29,33)(H,30,32)
• InChIKey: NNSGTUSDURZEGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.853724
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.378171
• LogD (pH = 7.4): 2.097446
• Log P: 3.367859
• 摩尔折射率: 122.3723 cm^3
• 极化性: 45.477512 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 3.01
• LOG S: -5.05
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6