(4aS,8aS)-2-{[3-(4-methoxyphenoxy)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 753064
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: [C@@]12([C@H](CN(Cc3cc(Oc4ccc(cc4)OC)ccc3)CC1)CNCC2)O
• Canonical SMILES: COc1ccc(cc1)Oc1cccc(c1)CN1CC[C@@]2([C@H](C1)CNCC2)O
• InChI: InChI=1S/C22H28N2O3/c1-26-19-5-7-20(8-6-19)27-21-4-2-3-17(13-21)15-24-12-10-22(25)9-11-23-14-18(22)16-24/h2-8,13,18,23,25H,9-12,14-16H2,1H3/t18-,22-/m0/s1
• InChIKey: YRLQIXRMFVDJCG-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aS)-2-{[3-(4-methoxyphenoxy)phenyl]methyl}-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aS,8aS)-2-{[3-(4-methoxyphenoxy)phenyl]methyl}-octahydro-2,7-naphthyridin-4a-ol
• Synonyms: (4aS*,8aS*)-2-[3-(4-methoxyphenoxy)benzyl]octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.39121
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8630507
• LogD (pH = 7.4): -0.5704815
• Log P: 2.0169444
• Molar Refractivity: 106.2314 cm^3
• Polarizability: 41.963093 Å^3
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.29
• LOG S: -2.83
• Polar Surface Area: 53.96 Å^2
• Rotatable Bonds: 5