1-[(1S,5R)-6-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase编号: 819261
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: N1(C(=O)c2cc(n3nnnc3)ccc2O)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C17H20N6O3/c1-11(24)21-7-12-2-3-14(9-21)22(8-12)17(26)15-6-13(4-5-16(15)25)23-10-18-19-20-23/h4-6,10,12,14,25H,2-3,7-9H2,1H3/t12-,14+/m0/s1
• InChIKey: LGACQKMQZWKSAS-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-6-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-6-[2-hydroxy-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
• 别名: 2-{[(1S*,5R*)-3-acetyl-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}-4-(1H-tetrazol-1-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.625942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.29887435
• LogD (pH = 7.4): 0.2742945
• Log P: 0.29919732
• 摩尔折射率: 95.9883 cm^3
• 极化性: 35.493958 Å^3
• 极化表面积: 104.45 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: 6
• 质子供体: 1
• Log P: -0.59
• LOG S: -2.02
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 2