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

• ChemBase编号: 758453
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H19N7O2/c27-18(13-2-4-15-16(7-13)23-24-22-15)26-10-12-1-3-14(26)11-25(9-12)19(28)17-8-20-5-6-21-17/h2,4-8,12,14H,1,3,9-11H2,(H,22,23,24)/t12-,14+/m0/s1
• InChIKey: AMCRBHHUNMITKC-GXTWGEPZSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.61

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 8.204915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.04721817
• LogD (pH = 7.4): -0.013507667
• Log P: 0.048054576
• 摩尔折射率: 101.0573 cm^3
• 极化性: 38.709553 Å^3
• 极化表面积: 107.97 Å^2