6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 329025
• 分子式: C26H26F4N4O
• 平均质量: 486.5044528
• 单一同位素质量: 486.20427435
• SMILES: C12(C(C1)C(=O)NCc1cc(C(F)(F)F)ccc1)CCN(Cc1cn(nc1)c1ccc(cc1)F)CC2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN1CCC2(CC1)CC2C(=O)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C26H26F4N4O/c27-21-4-6-22(7-5-21)34-17-19(15-32-34)16-33-10-8-25(9-11-33)13-23(25)24(35)31-14-18-2-1-3-20(12-18)26(28,29)30/h1-7,12,15,17,23H,8-11,13-14,16H2,(H,31,35)
• InChIKey: UROLGCIPUSSNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-{[3-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[3-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.858788
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8074527
• LogD (pH = 7.4): 3.5789702
• Log P: 4.358669
• 摩尔折射率: 126.0874 cm^3
• 极化性: 47.348835 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.39
• LOG S: -6.55
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6