2-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 489430
• 分子式: C16H18F4N2O
• 平均质量: 330.3205328
• 单一同位素质量: 330.13552609
• SMILES: c1(C(F)(F)F)c(c(CN2CC3(C(=O)NCCC3)CC2)ccc1)F
• Canonical SMILES: O=C1NCCCC21CCN(C2)Cc1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C16H18F4N2O/c17-13-11(3-1-4-12(13)16(18,19)20)9-22-8-6-15(10-22)5-2-7-21-14(15)23/h1,3-4H,2,5-10H2,(H,21,23)
• InChIKey: YHXNHKMNULLZQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[2-fluoro-3-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[2-fluoro-3-(trifluoromethyl)benzyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.141257
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.33051363
• LogD (pH = 7.4): 2.0734847
• Log P: 2.663426
• 摩尔折射率: 78.507 cm^3
• 极化性: 29.034332 Å^3
• 极化表面积: 32.34 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: 1
• Log P: 1.47
• LOG S: -2.86
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3