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

• ChemBase编号: 324418
• 分子式: C16H23N5O3
• 平均质量: 333.38552
• 单一同位素质量: 333.18008962
• SMILES: N1(C(=O)[C@@H]2CN(c3c(nccn3)OC)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: COc1nccnc1N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C16H23N5O3/c1-19(2)13(22)10-21-12-5-4-11(16(21)23)8-20(9-12)14-15(24-3)18-7-6-17-14/h6-7,11-12H,4-5,8-10H2,1-3H3/t11-,12+/m0/s1
• InChIKey: LWKUHUGJOCIKPO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-3-(3-methoxypyrazin-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-methoxypyrazin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• 别名: 2-[(1S*,5R*)-3-(3-methoxy-2-pyrazinyl)-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: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.44679978
• LogD (pH = 7.4): -0.44674945
• Log P: -0.44674882
• 摩尔折射率: 88.5079 cm^3
• 极化性: 33.49271 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.17
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4