[(4aS,8aR)-6-[2-(4-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 606535
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: N1(C(=O)c2c(c3ccc(cc3)F)cccc2)C[C@@]2([C@@H](CC1)NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccccc1c1ccc(cc1)F
• InChI: InChI=1S/C22H25FN2O2/c23-17-8-6-16(7-9-17)18-4-1-2-5-19(18)21(27)25-13-10-20-22(14-25,15-26)11-3-12-24-20/h1-2,4-9,20,24,26H,3,10-15H2/t20-,22-/m1/s1
• InChIKey: KRDPCOUBLUPUTN-IFMALSPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-[2-(4-fluorophenyl)benzoyl]-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-[2-(4-fluorophenyl)benzoyl]-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-[(4'-fluoro-2-biphenylyl)carbonyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.02317
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.83512014
• LogD (pH = 7.4): 0.061255388
• Log P: 2.3668635
• Molar Refractivity: 103.8422 cm^3
• Polarizability: 41.01707 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.59
• LOG S: -3.24
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3