2-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 515238
• 分子式: C17H20F4N2O
• 平均质量: 344.3471128
• 单一同位素质量: 344.15117615
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)Cc1c(C(F)(F)F)ccc(c1)F
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)Cc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C17H20F4N2O/c1-22-6-4-16(5-7-22)9-15(24)23(11-16)10-12-8-13(18)2-3-14(12)17(19,20)21/h2-3,8H,4-7,9-11H2,1H3
• InChIKey: JYDOMPKIDJIKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-{[5-fluoro-2-(trifluoromethyl)phenyl]methyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[5-fluoro-2-(trifluoromethyl)benzyl]-8-methyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7752042
• LogD (pH = 7.4): 0.8599397
• Log P: 2.3751676
• 摩尔折射率: 83.3519 cm^3
• 极化性: 30.844774 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: 2.68
• LOG S: -4.0
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3