2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-azaspiro[4.4]nonan-3-one

• ChemBase编号: 782088
• 分子式: C16H17F4NO
• 平均质量: 315.3058928
• 单一同位素质量: 315.12462705
• SMILES: N1(C(=O)CC2(C1)CCCC2)Cc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CN2CC3(CC2=O)CCCC3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H17F4NO/c17-13-6-11(5-12(7-13)16(18,19)20)9-21-10-15(8-14(21)22)3-1-2-4-15/h5-7H,1-4,8-10H2
• InChIKey: KZLWHLAVQTVGMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-azaspiro[4.4]nonan-3-one
• IUPAC传统名: 2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-azaspiro[4.4]nonan-3-one
• 别名: 2-[3-fluoro-5-(trifluoromethyl)benzyl]-2-azaspiro[4.4]nonan-3-one

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.5574753
• LogD (pH = 7.4): 3.5574753
• Log P: 3.5574753
• 摩尔折射率: 74.2268 cm^3
• 极化性: 27.511097 Å^3
• 极化表面积: 20.31 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: 1
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.26
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 3