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

• ChemBase编号: 638899
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: N1(C(=O)CC2(C1)CCN(CC(=O)NCCc1ccc(F)cc1)CC2)C
• Canonical SMILES: O=C(CN1CCC2(CC1)CC(=O)N(C2)C)NCCc1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O2/c1-22-14-19(12-18(22)25)7-10-23(11-8-19)13-17(24)21-9-6-15-2-4-16(20)5-3-15/h2-5H,6-14H2,1H3,(H,21,24)
• InChIKey: KWMJRLDOIVUJLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.953382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3429374
• LogD (pH = 7.4): 0.30758855
• Log P: 0.68069714
• 摩尔折射率: 94.9367 cm^3
• 极化性: 36.428944 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 1.9
• LOG S: -3.36
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5