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

• ChemBase编号: 633623
• 分子式: C20H27F2N3O2
• 平均质量: 379.4440864
• 单一同位素质量: 379.20713356
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)N(CC)C)CC2)Cc1cc(c(cc1)F)F
• Canonical SMILES: CCN(C(=O)CN1CCC2(CC1)CC(=O)N(C2)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C20H27F2N3O2/c1-3-23(2)19(27)13-24-8-6-20(7-9-24)11-18(26)25(14-20)12-15-4-5-16(21)17(22)10-15/h4-5,10H,3,6-9,11-14H2,1-2H3
• InChIKey: URHQMDFTORNEFB-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-ethyl-N-methylacetamide
• IUPAC传统名: 2-{2-[(3,4-difluorophenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decan-8-yl}-N-ethyl-N-methylacetamide
• 别名: 2-[2-(3,4-difluorobenzyl)-3-oxo-2,8-diazaspiro[4.5]dec-8-yl]-N-ethyl-N-methylacetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.138462
• LogD (pH = 7.4): 0.5866654
• Log P: 1.1152219
• 摩尔折射率: 100.0434 cm^3
• 极化性: 37.977192 Å^3
• 极化表面积: 43.86 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: 1.66
• LOG S: -3.38
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5