7-[(4-fluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 586540
• 分子式: C19H24F4N2O
• 平均质量: 372.4002728
• 单一同位素质量: 372.18247628
• SMILES: C12(C(=O)N(Cc3ccc(F)cc3)CCC2)CN(CC1)CCCC(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC2(C1=O)CCN(C2)CCCC(F)(F)F
• InChI: InChI=1S/C19H24F4N2O/c20-16-5-3-15(4-6-16)13-25-11-1-7-18(17(25)26)9-12-24(14-18)10-2-8-19(21,22)23/h3-6H,1-2,7-14H2
• InChIKey: UOQLHQVYLFPKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(4-fluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(4-fluorophenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(4-fluorobenzyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.13794856
• LogD (pH = 7.4): 1.4223522
• Log P: 3.5233142
• 摩尔折射率: 92.0869 cm^3
• 极化性: 34.48964 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.87
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5