[(4aS,8aR)-6-{[3-(pyridin-2-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol

• ChemBase ID: 583847
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: [C@]12(CN(Cc3cc(c4ncccc4)ccc3)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1cccc(c1)c1ccccn1
• InChI: InChI=1S/C21H27N3O/c25-16-21-9-4-11-23-20(21)8-12-24(15-21)14-17-5-3-6-18(13-17)19-7-1-2-10-22-19/h1-3,5-7,10,13,20,23,25H,4,8-9,11-12,14-16H2/t20-,21-/m1/s1
• InChIKey: PITPRVWNNRPKOT-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4aS,8aR)-6-{[3-(pyridin-2-yl)phenyl]methyl}-decahydro-1,6-naphthyridin-4a-yl]methanol
• IUPAC Traditional name: [(4aS,8aR)-6-{[3-(pyridin-2-yl)phenyl]methyl}-octahydro-1,6-naphthyridin-4a-yl]methanol
• Synonyms: [(4aS*,8aR*)-6-[3-(2-pyridinyl)benzyl]octahydro-1,6-naphthyridin-4a(2H)-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0087252
• LogD (pH = 7.4): -0.74059707
• Log P: 2.0357437
• Molar Refractivity: 100.7678 cm^3
• Polarizability: 41.07826 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.93
• LOG S: -2.3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 4