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

• ChemBase编号: 642547
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)c2ncccc2O)[C@H]2CN(C(=O)c3ncccc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C19H20N4O3/c24-16-5-3-9-21-17(16)19(26)23-11-13-6-7-14(23)12-22(10-13)18(25)15-4-1-2-8-20-15/h1-5,8-9,13-14,24H,6-7,10-12H2/t13-,14+/m0/s1
• InChIKey: GIJKRABLNHISRD-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.518937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4481952
• LogD (pH = 7.4): 1.213959
• Log P: 1.4523032
• 摩尔折射率: 94.6661 cm^3
• 极化性: 35.886204 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.2
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2