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

• ChemBase ID: 528583
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: [C@]12(CN(CC[C@H]1NCCC2)Cc1ccc(n2cncc2)cc1)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H26N4O/c24-14-19-7-1-8-21-18(19)6-10-22(13-19)12-16-2-4-17(5-3-16)23-11-9-20-15-23/h2-5,9,11,15,18,21,24H,1,6-8,10,12-14H2/t18-,19-/m1/s1
• InChIKey: ZRIJZONLDGTYAY-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.5650287
• LogD (pH = 7.4): -1.8684503
• Log P: 0.983505
• Molar Refractivity: 106.1089 cm^3
• Polarizability: 38.058052 Å^3
• Polar Surface Area: 53.32 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: 1.28
• LOG S: -1.67
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 4