6-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 648794
• 分子式: C15H20N2O3
• 平均质量: 276.3309
• 单一同位素质量: 276.14739251
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)OC)Cc1nc(C(=O)O)ccc1
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H20N2O3/c1-20-14-10-5-6-11(14)8-17(7-10)9-12-3-2-4-13(16-12)15(18)19/h2-4,10-11,14H,5-9H2,1H3,(H,18,19)/t10-,11+,14+
• InChIKey: WPRSJMRVAKPTHN-YABSGUDNSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[(1R,5S,8R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[(8-syn)-8-methoxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8789675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4512857
• LogD (pH = 7.4): -1.5351018
• Log P: -1.4478958
• 摩尔折射率: 74.3119 cm^3
• 极化性: 29.109924 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.26
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4