6-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]pyridine-2-carboxylic acid

• ChemBase编号: 706224
• 分子式: C15H20N2O2
• 平均质量: 260.3315
• 单一同位素质量: 260.15247789
• SMILES: N1(Cc2nc(C(=O)O)ccc2)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: OC(=O)c1cccc(n1)CN1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C15H20N2O2/c18-15(19)14-6-2-5-13(16-14)10-17-8-11-3-1-4-12(7-11)9-17/h2,5-6,11-12H,1,3-4,7-10H2,(H,18,19)
• InChIKey: KTVLITIKUPATOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]pyridine-2-carboxylic acid
• 别名: 6-[(1R*,5S*)-3-azabicyclo[3.3.1]non-3-ylmethyl]pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8713768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3501497
• LogD (pH = 7.4): -0.40225172
• Log P: -0.34575778
• 摩尔折射率: 72.6898 cm^3
• 极化性: 28.401686 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.31
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3