8-[(2,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 387728
• 分子式: C22H23F3N2O2
• 平均质量: 404.4254296
• 单一同位素质量: 404.17116265
• SMILES: N1(C2(CCN(Cc3c(ccc(c3)F)F)CC2)CCC1=O)OCc1c(F)cccc1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC2(CC1)CCC(=O)N2OCc1ccccc1F)F
• InChI: InChI=1S/C22H23F3N2O2/c23-18-5-6-20(25)17(13-18)14-26-11-9-22(10-12-26)8-7-21(28)27(22)29-15-16-3-1-2-4-19(16)24/h1-6,13H,7-12,14-15H2
• InChIKey: NAHINVFLXNVSHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(2,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(2,5-difluorophenyl)methyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(2,5-difluorobenzyl)-1-[(2-fluorobenzyl)oxy]-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8982496
• LogD (pH = 7.4): 3.4011621
• Log P: 3.6227965
• 摩尔折射率: 103.7199 cm^3
• 极化性: 39.36558 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5