9-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 566163
• 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)CC2)C)CC1)F
• Canonical SMILES: O=C1CCC2(CN1C)CCN(CC2)Cc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C18H22F4N2O/c1-23-12-17(5-4-16(23)25)6-8-24(9-7-17)11-13-2-3-15(19)14(10-13)18(20,21)22/h2-3,10H,4-9,11-12H2,1H3
• InChIKey: NMSNBLNAIPOJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-{[4-fluoro-3-(trifluoromethyl)phenyl]methyl}-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[4-fluoro-3-(trifluoromethyl)benzyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.84623486
• LogD (pH = 7.4): 2.475975
• Log P: 2.8197362
• 摩尔折射率: 87.9529 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: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.6
• LOG S: -4.03
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3