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

• ChemBase编号: 562406
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(n(nnn1)c1ccccc1)N1[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C14H16N6O/c21-13-8-11-6-7-12(9-15-13)19(11)14-16-17-18-20(14)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,15,21)/t11-,12+/m1/s1
• InChIKey: CEENXPWDZRRUSL-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.108722
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2885
• LogD (pH = 7.4): 1.2885001
• Log P: 1.2885002
• 摩尔折射率: 79.3101 cm^3
• 极化性: 29.45029 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.25
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 2