(1R,5S)-N-(6-fluoropyridin-3-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 746274
• 分子式: C13H15FN4O2
• 平均质量: 278.2822032
• 单一同位素质量: 278.11790396
• SMILES: N1(C(=O)Nc2cnc(F)cc2)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: Fc1ccc(cn1)NC(=O)N1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C13H15FN4O2/c14-11-4-3-9(5-15-11)17-13(20)18-6-8-1-2-10(7-18)16-12(8)19/h3-5,8,10H,1-2,6-7H2,(H,16,19)(H,17,20)/t8-,10+/m1/s1
• InChIKey: QNXOJMUFQNZORJ-SCZZXKLOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.17143
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.17771651
• LogD (pH = 7.4): 0.17770973
• Log P: 0.17771664
• 摩尔折射率: 71.1133 cm^3
• 极化性: 26.045689 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -1.18
• LOG S: -1.53
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 1