7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 730557
• 分子式: C20H26F4N2O2
• 平均质量: 402.4262528
• 单一同位素质量: 402.19304096
• SMILES: C12(C(=O)N(Cc3c(ccc(c3)OC)F)CCC2)CN(CC1)CCCC(F)(F)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC2(C1=O)CCN(C2)CCCC(F)(F)F)F
• InChI: InChI=1S/C20H26F4N2O2/c1-28-16-4-5-17(21)15(12-16)13-26-10-2-6-19(18(26)27)8-11-25(14-19)9-3-7-20(22,23)24/h4-5,12H,2-3,6-11,13-14H2,1H3
• InChIKey: MALQABHXHQJKDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-[(2-fluoro-5-methoxyphenyl)methyl]-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-fluoro-5-methoxybenzyl)-2-(4,4,4-trifluorobutyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.0057858233
• LogD (pH = 7.4): 1.3186889
• Log P: 3.3656428
• 摩尔折射率: 98.5501 cm^3
• 极化性: 37.04831 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -3.33
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5