2-[(1S,5R)-3-[(2-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 840973
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(F)cccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1ccccc1F)C
• InChI: InChI=1S/C18H24FN3O2/c1-20(2)17(23)12-22-15-8-7-14(18(22)24)10-21(11-15)9-13-5-3-4-6-16(13)19/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: QQMUDPCABHTJBE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[(2-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[(2-fluorophenyl)methyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2-fluorobenzyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.53282
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71059227
• LogD (pH = 7.4): 0.74324346
• Log P: 0.93340707
• 摩尔折射率: 90.062 cm^3
• 极化性: 34.591854 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: 0.97
• LOG S: -2.46
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4