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

• ChemBase编号: 553585
• 分子式: C16H20ClFN4O2
• 平均质量: 354.8070032
• 单一同位素质量: 354.1258818
• SMILES: N1(C(=O)[C@@H]2CN(c3ncc(cc3F)Cl)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Clc1cnc(c(c1)F)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C16H20ClFN4O2/c1-20(2)14(23)9-22-12-4-3-10(16(22)24)7-21(8-12)15-13(18)5-11(17)6-19-15/h5-6,10,12H,3-4,7-9H2,1-2H3/t10-,12+/m0/s1
• InChIKey: UHLQHZDQWSRETC-CMPLNLGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.53281
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0807325
• LogD (pH = 7.4): 1.0808821
• Log P: 1.080884
• 摩尔折射率: 88.9093 cm^3
• 极化性: 33.48024 Å^3
• 极化表面积: 56.75 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: 0.6
• LOG S: -2.3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3