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

• ChemBase编号: 549546
• 分子式: C24H24ClF3N2O3
• 平均质量: 480.9071696
• 单一同位素质量: 480.14275498
• SMILES: C12(C(C1)C(=O)NCc1c(C(F)(F)F)cccc1)CCN(C(=O)COc1c(Cl)cccc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)CC2C(=O)NCc1ccccc1C(F)(F)F)COc1ccccc1Cl
• InChI: InChI=1S/C24H24ClF3N2O3/c25-19-7-3-4-8-20(19)33-15-21(31)30-11-9-23(10-12-30)13-18(23)22(32)29-14-16-5-1-2-6-17(16)24(26,27)28/h1-8,18H,9-15H2,(H,29,32)
• InChIKey: PCZCTPPKLGNGAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.79015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7535179
• LogD (pH = 7.4): 3.7535179
• Log P: 3.753518
• 摩尔折射率: 117.9348 cm^3
• 极化性: 44.820065 Å^3
• 极化表面积: 58.64 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: 3.61
• LOG S: -5.95
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6