2-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N,N-dimethylacetamide

• ChemBase编号: 545344
• 分子式: C19H25F2N3O2
• 平均质量: 365.4175064
• 单一同位素质量: 365.1914835
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)N(C)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N(C)C)CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H25F2N3O2/c1-22(2)18(26)12-23-7-5-19(6-8-23)10-17(25)24(13-19)11-14-3-4-15(20)16(21)9-14/h3-4,9H,5-8,10-13H2,1-2H3
• InChIKey: JZFMYSIYQNPQIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N,N-dimethylacetamide
• 别名: 2-[2-(3,4-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4573499
• LogD (pH = 7.4): 0.2578188
• Log P: 0.758414
• 摩尔折射率: 95.2948 cm^3
• 极化性: 36.148476 Å^3
• 极化表面积: 43.86 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: 1.13
• LOG S: -2.83
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4