8-{[4-(difluoromethoxy)phenyl]methyl}-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 646056
• 分子式: C23H25F3N2O3
• 平均质量: 434.4514096
• 单一同位素质量: 434.18172733
• SMILES: N1(C2(CCN(CC2)Cc2ccc(OC(F)F)cc2)CCC1=O)OCc1c(F)cccc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN1CCC2(CC1)CCC(=O)N2OCc1ccccc1F)F
• InChI: InChI=1S/C23H25F3N2O3/c24-20-4-2-1-3-18(20)16-30-28-21(29)9-10-23(28)11-13-27(14-12-23)15-17-5-7-19(8-6-17)31-22(25)26/h1-8,22H,9-16H2
• InChIKey: YSWACQOAQNJSBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(difluoromethoxy)phenyl]methyl}-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-{[4-(difluoromethoxy)phenyl]methyl}-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[4-(difluoromethoxy)benzyl]-1-[(2-fluorobenzyl)oxy]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4061011
• LogD (pH = 7.4): 3.17879
• Log P: 4.1064796
• 摩尔折射率: 109.7592 cm^3
• 极化性: 41.98058 Å^3
• 极化表面积: 42.01 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -5.06
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7