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

• ChemBase ID: 844464
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: [C@]12(CN(Cc3nc(oc3)C)CC[C@H]1NCCC2)CO
• Canonical SMILES: OC[C@@]12CCCN[C@@H]2CCN(C1)Cc1coc(n1)C
• InChI: InChI=1S/C14H23N3O2/c1-11-16-12(8-19-11)7-17-6-3-13-14(9-17,10-18)4-2-5-15-13/h8,13,15,18H,2-7,9-10H2,1H3/t13-,14-/m1/s1
• InChIKey: KVEUUBJSMHDSFL-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023993
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.212025
• LogD (pH = 7.4): -3.1190302
• Log P: -0.63323146
• Molar Refractivity: 72.7884 cm^3
• Polarizability: 28.70671 Å^3
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.53
• LOG S: 0.33
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 3