8-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 690699
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: c1(c(n(nc1C)c1ccc(cc1)F)C)C(=O)N1CCC2(OCCC2)CC1
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)N1CCC2(CC1)CCCO2)C
• InChI: InChI=1S/C20H24FN3O2/c1-14-18(15(2)24(22-14)17-6-4-16(21)5-7-17)19(25)23-11-9-20(10-12-23)8-3-13-26-20/h4-7H,3,8-13H2,1-2H3
• InChIKey: AGPSCKPWRRCZQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazole-4-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1212475
• LogD (pH = 7.4): 2.12144
• Log P: 2.1214426
• 摩尔折射率: 99.1552 cm^3
• 极化性: 37.404617 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.34
• LOG S: -3.8
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2