2-ethyl-8-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 695471
• 分子式: C19H24F4N2O
• 平均质量: 372.4002728
• 单一同位素质量: 372.18247628
• SMILES: C(c1c(CN2CC3(CN(C(=O)CC3)CC)CCC2)cc(cc1)F)(F)(F)F
• Canonical SMILES: CCN1CC2(CCCN(C2)Cc2cc(F)ccc2C(F)(F)F)CCC1=O
• InChI: InChI=1S/C19H24F4N2O/c1-2-25-13-18(8-6-17(25)26)7-3-9-24(12-18)11-14-10-15(20)4-5-16(14)19(21,22)23/h4-5,10H,2-3,6-9,11-13H2,1H3
• InChIKey: HQQGDEIBJVFJTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-[5-fluoro-2-(trifluoromethyl)benzyl]-2,8-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): 1.3457408
• LogD (pH = 7.4): 2.981115
• Log P: 3.3324518
• 摩尔折射率: 92.5475 cm^3
• 极化性: 34.473854 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: 3.35
• LOG S: -4.78
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4