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

• ChemBase编号: 627665
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: N1(C(=O)c2c(nccc2)c2ccc(cc2)CO)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: OCc1ccc(cc1)c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C19H20N2O2/c22-12-13-3-6-15(7-4-13)18-17(2-1-9-20-18)19(23)21-11-14-5-8-16(21)10-14/h1-4,6-7,9,14,16,22H,5,8,10-12H2/t14-,16+/m0/s1
• InChIKey: PANVWNIOXBAMSB-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}phenyl)methanol
• IUPAC传统名: (4-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}phenyl)methanol
• 别名: (4-{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: 14.930423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.11795
• LogD (pH = 7.4): 2.1208282
• Log P: 2.1208649
• 摩尔折射率: 88.9052 cm^3
• 极化性: 35.27266 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