N-(2-phenylethyl)-6-[2-(trifluoromethyl)benzenesulfonyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 786849
• 分子式: C23H25F3N2O3S
• 平均质量: 466.5164096
• 单一同位素质量: 466.15379833
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)N1CCC2(C(C2)C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CC21CCN(CC2)S(=O)(=O)c1ccccc1C(F)(F)F)NCCc1ccccc1
• InChI: InChI=1S/C23H25F3N2O3S/c24-23(25,26)18-8-4-5-9-20(18)32(30,31)28-14-11-22(12-15-28)16-19(22)21(29)27-13-10-17-6-2-1-3-7-17/h1-9,19H,10-16H2,(H,27,29)
• InChIKey: PICJGICUFKCQNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-phenylethyl)-6-[2-(trifluoromethyl)benzenesulfonyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(2-phenylethyl)-6-[2-(trifluoromethyl)benzenesulfonyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(2-phenylethyl)-6-{[2-(trifluoromethyl)phenyl]sulfonyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.279882
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5307956
• LogD (pH = 7.4): 3.5307958
• Log P: 3.5307958
• 摩尔折射率: 115.6729 cm^3
• 极化性: 44.431015 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.92
• LOG S: -5.98
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5