(1S,6R)-9-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 862280
• 分子式: C16H18N6O3
• 平均质量: 342.35252
• 单一同位素质量: 342.14403847
• SMILES: C(=O)(N1[C@H]2CC(=O)N(C[C@@H]1CC2)C)c1cc(n2nnnc2)ccc1O
• Canonical SMILES: O=C1C[C@H]2CC[C@@H](CN1C)N2C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C16H18N6O3/c1-20-8-12-3-2-11(7-15(20)24)22(12)16(25)13-6-10(4-5-14(13)23)21-9-17-18-19-21/h4-6,9,11-12,23H,2-3,7-8H2,1H3/t11-,12+/m1/s1
• InChIKey: OQQHQQSGKGHHMR-NEPJUHHUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-[2-hydroxy-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-[2-hydroxy-5-(1H-tetrazol-1-yl)benzoyl]-3-methyl-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 8.622946
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3639844
• LogD (pH = 7.4): 0.3392393
• Log P: 0.3643095
• 摩尔折射率: 91.1576 cm^3
• 极化性: 33.664562 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: -0.97
• LOG S: -1.6
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 2