N-[2-(pyridin-2-yl)ethyl]-6-[3-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 599744
• 分子式: C23H24F3N3O2
• 平均质量: 431.4507696
• 单一同位素质量: 431.18206168
• SMILES: C12(C(C1)C(=O)NCCc1ncccc1)CCN(C(=O)c1cc(C(F)(F)F)ccc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)c1cccc(c1)C(F)(F)F)NCCc1ccccn1
• InChI: InChI=1S/C23H24F3N3O2/c24-23(25,26)17-5-3-4-16(14-17)21(31)29-12-8-22(9-13-29)15-19(22)20(30)28-11-7-18-6-1-2-10-27-18/h1-6,10,14,19H,7-9,11-13,15H2,(H,28,30)
• InChIKey: ZEIJLTAMXMDZSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-yl)ethyl]-6-[3-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: N-[2-(pyridin-2-yl)ethyl]-6-[3-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide
• 别名: N-[2-(2-pyridinyl)ethyl]-6-[3-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.202456
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5435588
• LogD (pH = 7.4): 2.5869718
• Log P: 2.5875564
• 摩尔折射率: 109.8587 cm^3
• 极化性: 41.08223 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 1.32
• LOG S: -6.36
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5