7-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 536133
• 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)CN1C(=O)CCC2(C1)COCC2
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CC2(CCOC2)CCC1=O)C
• InChI: InChI=1S/C20H24FN3O2/c1-14-18(15(2)24(22-14)17-5-3-16(21)4-6-17)11-23-12-20(8-7-19(23)25)9-10-26-13-20/h3-6H,7-13H2,1-2H3
• InChIKey: YWOIMVGAIFGJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0035317
• LogD (pH = 7.4): 2.0043461
• Log P: 2.0043566
• 摩尔折射率: 98.3515 cm^3
• 极化性: 37.608276 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 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: -4.55
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3