5-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 651256
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C(=O)c3ccncc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccncc1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C20H20N6O2/c27-19(14-5-7-21-8-6-14)25-10-13-1-3-16(12-25)26(11-13)20(28)15-2-4-17-18(9-15)23-24-22-17/h2,4-9,13,16H,1,3,10-12H2,(H,22,23,24)/t13-,16+/m0/s1
• InChIKey: UWAXMQGDZAZJEX-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[(1S,5R)-3-(pyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[(1S*,5R*)-3-isonicotinoyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.204921
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.87619066
• LogD (pH = 7.4): 0.81827843
• Log P: 0.8798767
• 摩尔折射率: 103.5862 cm^3
• 极化性: 39.57633 Å^3
• 极化表面积: 95.08 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: -0.45
• LOG S: -2.87
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 2