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

• ChemBase编号: 833404
• 分子式: C18H21F2N3O3
• 平均质量: 365.3744464
• 单一同位素质量: 365.15509799
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3c(F)cccc3F)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1c(F)cccc1F)C
• InChI: InChI=1S/C18H21F2N3O3/c1-21(2)15(24)10-23-12-7-6-11(17(23)25)8-22(9-12)18(26)16-13(19)4-3-5-14(16)20/h3-5,11-12H,6-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: RVGBGPVXPOOCGR-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(2,6-difluorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[(1S,5R)-3-(2,6-difluorobenzoyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(2,6-difluorobenzoyl)-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): 0.43270463
• LogD (pH = 7.4): 0.4327047
• Log P: 0.4327047
• 摩尔折射率: 90.6075 cm^3
• 极化性: 33.903854 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -1.21
• LOG S: -2.14
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 3