2-ethyl-9-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 742214
• 分子式: C19H24F4N2O
• 平均质量: 372.4002728
• 单一同位素质量: 372.18247628
• SMILES: C(c1cc(CN2CCC3(CN(C(=O)CC3)CC)CC2)cc(c1)F)(F)(F)F
• Canonical SMILES: CCN1CC2(CCN(CC2)Cc2cc(F)cc(c2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C19H24F4N2O/c1-2-25-13-18(4-3-17(25)26)5-7-24(8-6-18)12-14-9-15(19(21,22)23)11-16(20)10-14/h9-11H,2-8,12-13H2,1H3
• InChIKey: GBMXTXYCRYRBQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-9-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-9-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-9-[3-fluoro-5-(trifluoromethyl)benzyl]-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): 1.2231387
• LogD (pH = 7.4): 2.8440921
• Log P: 3.1765442
• 摩尔折射率: 92.7015 cm^3
• 极化性: 34.473804 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: 2.95
• LOG S: -4.43
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4