6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase编号: 317212
• 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)NCc1c(C(F)(F)F)cccc1)CCN(Cc1c(n[nH]c1)c1ccc(cc1)F)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)Cc1c[nH]nc1c1ccc(cc1)F)NCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H26F4N4O/c27-20-7-5-17(6-8-20)23-19(15-32-33-23)16-34-11-9-25(10-12-34)13-22(25)24(35)31-14-18-3-1-2-4-21(18)26(28,29)30/h1-8,15,22H,9-14,16H2,(H,31,35)(H,32,33)
• InChIKey: NMLKHYRATKCYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC传统名: 6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-{[2-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane-1-carboxamide
• 别名: 6-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[2-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.909868
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6328408
• LogD (pH = 7.4): 3.3565245
• Log P: 4.6101103
• 摩尔折射率: 126.1773 cm^3
• 极化性: 47.994167 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 4.07
• LOG S: -5.41
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6