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

• ChemBase编号: 459857
• 分子式: C17H20F4N2O
• 平均质量: 344.3471128
• 单一同位素质量: 344.15117615
• SMILES: N1(C(=O)CCC2(C1)CCNCC2)Cc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: O=C1CCC2(CN1Cc1cc(ccc1F)C(F)(F)F)CCNCC2
• InChI: InChI=1S/C17H20F4N2O/c18-14-2-1-13(17(19,20)21)9-12(14)10-23-11-16(4-3-15(23)24)5-7-22-8-6-16/h1-2,9,22H,3-8,10-11H2
• InChIKey: ATERMDOJTGLOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[2-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: 1
• LogD (pH = 5.5): -0.7833147
• LogD (pH = 7.4): -0.095943995
• Log P: 2.4366884
• 摩尔折射率: 82.6582 cm^3
• 极化性: 30.844643 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: 2.51
• LOG S: -3.85
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3