2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 562823
• 分子式: C16H18F4N2O
• 平均质量: 330.3205328
• 单一同位素质量: 330.13552609
• SMILES: C12(C(=O)NCCC2)CN(Cc2cc(C(F)(F)F)cc(c2)F)CC1
• Canonical SMILES: Fc1cc(CN2CCC3(C2)CCCNC3=O)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F4N2O/c17-13-7-11(6-12(8-13)16(18,19)20)9-22-5-3-15(10-22)2-1-4-21-14(15)23/h6-8H,1-5,9-10H2,(H,21,23)
• InChIKey: SCSKOIHJECNVIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[3-fluoro-5-(trifluoromethyl)benzyl]-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 12.1402235
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.19015865
• LogD (pH = 7.4): 1.9549879
• Log P: 2.663426
• 摩尔折射率: 78.507 cm^3
• 极化性: 29.034817 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: 1.28
• LOG S: -2.7
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3