(1S,5R)-N-(2-ethylphenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 759284
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(CC)cccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-2-16-7-3-4-9-20(16)24-22(28)25-13-17-10-11-19(15-25)26(21(17)27)14-18-8-5-6-12-23-18/h3-9,12,17,19H,2,10-11,13-15H2,1H3,(H,24,28)/t17-,19+/m0/s1
• InChIKey: SZQHZHNFNRUIOE-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-(2-ethylphenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-(2-ethylphenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1S*,5R*)-N-(2-ethylphenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.522302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6110225
• LogD (pH = 7.4): 2.6284676
• Log P: 2.6286952
• 摩尔折射率: 108.5115 cm^3
• 极化性: 41.284565 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.82
• LOG S: -2.21
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4