(4aR,8aS)-6-{[4-(2-methylphenyl)phenyl]methyl}-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 384973
• Molecular Formular: C28H31N3O
• Molecular Mass: 425.56524
• Monoisotopic Mass: 425.24671263
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(c3c(C)cccc3)cc2)CCC1=O)Cc1cnccc1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1Cc1cccnc1)CCN(C2)Cc1ccc(cc1)c1ccccc1C
• InChI: InChI=1S/C28H31N3O/c1-21-5-2-3-7-26(21)24-10-8-22(9-11-24)18-30-16-14-27-25(20-30)12-13-28(32)31(27)19-23-6-4-15-29-17-23/h2-11,15,17,25,27H,12-14,16,18-20H2,1H3/t25-,27+/m1/s1
• InChIKey: IZTCKFANKIHNDE-VPUSJEBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-{[4-(2-methylphenyl)phenyl]methyl}-1-(pyridin-3-ylmethyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-{[4-(2-methylphenyl)phenyl]methyl}-1-(pyridin-3-ylmethyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-[(2'-methyl-4-biphenylyl)methyl]-1-(3-pyridinylmethyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7716284
• LogD (pH = 7.4): 2.350701
• Log P: 4.107355
• Molar Refractivity: 129.5962 cm^3
• Polarizability: 51.511887 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.93
• LOG S: -3.98
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 5