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

• ChemBase编号: 472464
• 分子式: C17H22F2N2O2
• 平均质量: 324.3655864
• 单一同位素质量: 324.16493439
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C)Cc1c(OC(F)F)cccc1
• Canonical SMILES: CN1CCC2(CC1)CC(=O)N(C2)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C17H22F2N2O2/c1-20-8-6-17(7-9-20)10-15(22)21(12-17)11-13-4-2-3-5-14(13)23-16(18)19/h2-5,16H,6-12H2,1H3
• InChIKey: YEAIYGZFXHCUPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(difluoromethoxy)phenyl]methyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-{[2-(difluoromethoxy)phenyl]methyl}-8-methyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-[2-(difluoromethoxy)benzyl]-8-methyl-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): -1.0266676
• LogD (pH = 7.4): 0.6084762
• Log P: 2.1237042
• 摩尔折射率: 83.6339 cm^3
• 极化性: 31.994139 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.31
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4