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

• ChemBase编号: 722674
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)c2c(nccc2)O)[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)c1cccnc1O
• InChI: InChI=1S/C19H20N4O3/c24-17-15(4-3-9-21-17)18(25)23-11-13-6-7-14(23)12-22(10-13)19(26)16-5-1-2-8-20-16/h1-5,8-9,13-14H,6-7,10-12H2,(H,21,24)/t13-,14+/m0/s1
• InChIKey: KZDMCRGWGNGTBH-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.013806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6608632
• LogD (pH = 7.4): 1.6598692
• Log P: 1.6609104
• 摩尔折射率: 95.3516 cm^3
• 极化性: 35.884117 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: -1.43
• LOG S: -1.86
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2