5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 512876
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccn1)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C19H20N4O3/c24-17-7-5-14(9-21-17)18(25)23-11-13-4-6-15(23)12-22(10-13)19(26)16-3-1-2-8-20-16/h1-3,5,7-9,13,15H,4,6,10-12H2,(H,21,24)/t13-,15+/m0/s1
• InChIKey: LGFMAHINVIBDAT-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-[(1S,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-pyridin-2-one
• 别名: 5-{[(1S*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 10.587072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24124289
• LogD (pH = 7.4): -0.24147254
• Log P: -0.2412223
• 摩尔折射率: 95.9444 cm^3
• 极化性: 35.99598 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.55
• LOG S: -1.76
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2