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

• ChemBase编号: 655504
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: N1(C(=O)[C@@H]2CN(c3ncccc3F)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncccc1F)C
• InChI: InChI=1S/C16H21FN4O2/c1-19(2)14(22)10-21-12-6-5-11(16(21)23)8-20(9-12)15-13(17)4-3-7-18-15/h3-4,7,11-12H,5-6,8-10H2,1-2H3/t11-,12+/m0/s1
• InChIKey: ZOVVETQYJPKBHN-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(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-(3-fluoropyridin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(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): 0.46055552
• LogD (pH = 7.4): 0.47663018
• Log P: 0.4768393
• 摩尔折射率: 84.1045 cm^3
• 极化性: 31.533577 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: 0.07
• LOG S: -2.91
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 3