2-[(1S,5R)-3-[2-(4-fluorophenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase编号: 536909
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C19H24FN3O3/c1-21(2)18(25)12-23-16-8-5-14(19(23)26)10-22(11-16)17(24)9-13-3-6-15(20)7-4-13/h3-4,6-7,14,16H,5,8-12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: RJKPATMIGGVQNU-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-[2-(4-fluorophenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-[2-(4-fluorophenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-{(1S*,5R*)-3-[(4-fluorophenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• Acid pKa: 19.532808
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.27016804
• LogD (pH = 7.4): 0.27016813
• Log P: 0.27016813
• 摩尔折射率: 94.4425 cm^3
• 极化性: 36.164303 Å^3
• 极化表面积: 60.93 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: 0.55
• LOG S: -2.31
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4