1-[(2-fluorophenyl)methoxy]-8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 565458
• 分子式: C20H20F4N4O3
• 平均质量: 440.3914128
• 单一同位素质量: 440.1471534
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC2(N(C(=O)CC2)OCc2c(F)cccc2)CC1
• Canonical SMILES: O=C1CCC2(N1OCc1ccccc1F)CCN(CC2)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C20H20F4N4O3/c21-14-4-2-1-3-13(14)12-31-28-17(29)5-6-19(28)7-9-27(10-8-19)18(30)15-11-16(26-25-15)20(22,23)24/h1-4,11H,5-10,12H2,(H,25,26)
• InChIKey: DEDDEGGWPRYIED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methoxy]-8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methoxy]-8-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 1-[(2-fluorobenzyl)oxy]-8-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 8.339481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1812594
• LogD (pH = 7.4): 2.1358347
• Log P: 2.1818724
• 摩尔折射率: 102.7828 cm^3
• 极化性: 37.650143 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -3.35
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5