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

• ChemBase ID: 727663
• Molecular Formular: C19H20N2O2
• Molecular Mass: 308.3743
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}phenyl)methanol
• IUPAC Traditional name: (3-{3-[(1R,4S)-2-azabicyclo[2.2.1]heptane-2-carbonyl]pyridin-2-yl}phenyl)methanol
• Synonyms: (3-{3-[(1R*,4S*)-2-azabicyclo[2.2.1]hept-2-ylcarbonyl]pyridin-2-yl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891587
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1180613
• LogD (pH = 7.4): 2.1208293
• Log P: 2.1208649
• Molar Refractivity: 88.9052 cm^3
• Polarizability: 35.27301 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.54
• LOG S: -1.91
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3