9-[2-(difluoromethoxy)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 865276
• 分子式: C18H22F2N2O3
• 平均质量: 352.3756864
• 单一同位素质量: 352.15984901
• SMILES: C(=O)(c1c(OC(F)F)cccc1)N1CCC2(CN(C(=O)CC2)C)CC1
• Canonical SMILES: FC(Oc1ccccc1C(=O)N1CCC2(CC1)CCC(=O)N(C2)C)F
• InChI: InChI=1S/C18H22F2N2O3/c1-21-12-18(7-6-15(21)23)8-10-22(11-9-18)16(24)13-4-2-3-5-14(13)25-17(19)20/h2-5,17H,6-12H2,1H3
• InChIKey: NOCATNBYEHCTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(difluoromethoxy)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[2-(difluoromethoxy)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[2-(difluoromethoxy)benzoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9248683
• LogD (pH = 7.4): 1.9248686
• Log P: 1.9248686
• 摩尔折射率: 88.564 cm^3
• 极化性: 33.388832 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.09
• LOG S: -2.7
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3