(3-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}phenyl)methanol

• ChemBase编号: 727663
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: N1(C(=O)c2c(c3cc(CO)ccc3)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: OCc1cccc(c1)c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H20N2O2/c22-12-14-3-1-4-15(9-14)18-17(5-2-8-20-18)19(23)21-11-13-6-7-16(21)10-13/h1-5,8-9,13,16,22H,6-7,10-12H2/t13-,16+/m0/s1
• InChIKey: FTGRFICTQQAFGZ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: (3-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}phenyl)methanol
• IUPAC传统名: (3-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}phenyl)methanol
• 别名: (3-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]pyridin-2-yl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.891587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1180613
• LogD (pH = 7.4): 2.1208293
• Log P: 2.1208649
• 摩尔折射率: 88.9052 cm^3
• 极化性: 35.27301 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: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.91
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3