5-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase编号: 703831
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)C[C@H]2[C@H]([C@@H](C1)CC2)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C15H18N4O2/c1-21-14-10-2-3-11(14)8-19(7-10)15(20)9-4-5-12-13(6-9)17-18-16-12/h4-6,10-11,14H,2-3,7-8H2,1H3,(H,16,17,18)/t10-,11+,14+
• InChIKey: BVKDETLHMQJUAU-YABSGUDNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 5-[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carbonyl]-1H-1,2,3-benzotriazole
• 别名: 5-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]carbonyl}-1H-1,2,3-benzotriazole

理论计算性质

JChem

• Acid pKa: 8.20693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0545496
• LogD (pH = 7.4): 0.9940844
• Log P: 1.0553819
• 摩尔折射率: 78.436 cm^3
• 极化性: 30.574705 Å^3
• 极化表面积: 71.11 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: 0.61
• LOG S: -1.81
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2