8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane

• ChemBase编号: 787667
• 分子式: C14H18F3N3O2
• 平均质量: 317.3068296
• 单一同位素质量: 317.13511149
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C14H18F3N3O2/c15-14(16,17)11-9-10(18-19-11)12(21)20-6-1-3-13(5-7-20)4-2-8-22-13/h9H,1-8H2,(H,18,19)
• InChIKey: URASEKYKRJILLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• IUPAC传统名: 8-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]-1-oxa-8-azaspiro[4.6]undecane
• 别名: 8-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-1-oxa-8-azaspiro[4.6]undecane

理论计算性质

JChem

• Acid pKa: 8.339508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5666243
• LogD (pH = 7.4): 1.5212022
• Log P: 1.5672371
• 摩尔折射率: 74.6471 cm^3
• 极化性: 27.096022 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.09
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2