8-{[4-(difluoromethoxy)phenyl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 606791
• 分子式: C20H28F2N2O2
• 平均质量: 366.4453264
• 单一同位素质量: 366.21188459
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1ccc(OC(F)F)cc1)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1ccc(cc1)OC(F)F)C
• InChI: InChI=1S/C20H28F2N2O2/c1-15(2)12-24-14-20(11-18(24)25)7-9-23(10-8-20)13-16-3-5-17(6-4-16)26-19(21)22/h3-6,15,19H,7-14H2,1-2H3
• InChIKey: JGKIQTPPBINIRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[4-(difluoromethoxy)phenyl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-{[4-(difluoromethoxy)phenyl]methyl}-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[4-(difluoromethoxy)benzyl]-2-isobutyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43453026
• LogD (pH = 7.4): 2.1716962
• Log P: 3.3680074
• 摩尔折射率: 97.3781 cm^3
• 极化性: 37.484097 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.63
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6