N-(3,5-dimethylphenyl)-6-{2-[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 327723
• 分子式: C25H27F3N2O2
• 平均质量: 444.4892896
• 单一同位素质量: 444.20246277
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)Cc1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)Cc1cccc(c1)C(F)(F)F)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C25H27F3N2O2/c1-16-10-17(2)12-20(11-16)29-23(32)21-15-24(21)6-8-30(9-7-24)22(31)14-18-4-3-5-19(13-18)25(26,27)28/h3-5,10-13,21H,6-9,14-15H2,1-2H3,(H,29,32)
• InChIKey: XIYDPEKXCNZMKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-6-{2-[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-6-{2-[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-(3,5-dimethylphenyl)-6-{[3-(trifluoromethyl)phenyl]acetyl}-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.041357
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7868476
• LogD (pH = 7.4): 4.7868476
• Log P: 4.7868476
• 摩尔折射率: 118.918 cm^3
• 极化性: 43.806404 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.78
• LOG S: -7.64
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4