2-ethyl-8-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 679842
• 分子式: C18H22F4N2O
• 平均质量: 358.3736928
• 单一同位素质量: 358.16682621
• SMILES: c1(C(F)(F)F)c(ccc(c1)CN1CCC2(CN(C(=O)C2)CC)CC1)F
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C18H22F4N2O/c1-2-24-12-17(10-16(24)25)5-7-23(8-6-17)11-13-3-4-15(19)14(9-13)18(20,21)22/h3-4,9H,2,5-8,10-12H2,1H3
• InChIKey: ASBRJOWMBRXYFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-[4-fluoro-3-(trifluoromethyl)benzyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8743891
• LogD (pH = 7.4): 2.4498985
• Log P: 2.7319756
• 摩尔折射率: 88.1005 cm^3
• 极化性: 32.65756 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.29
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4