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

• ChemBase ID: 335917
• Molecular Formular: C25H29F3N2O3
• Molecular Mass: 462.5045696
• Monoisotopic Mass: 462.21302746
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c(c(OC)ccc3)OC)CC2)CCC1=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COc1c(cccc1OC)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O3/c1-32-22-8-4-6-19(24(22)33-2)16-29-12-11-21-18(15-29)9-10-23(31)30(21)14-17-5-3-7-20(13-17)25(26,27)28/h3-8,13,18,21H,9-12,14-16H2,1-2H3/t18-,21+/m1/s1
• InChIKey: OXGGWOZGLZXVQN-NQIIRXRSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-[(2,3-dimethoxyphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-6-[(2,3-dimethoxyphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-6-(2,3-dimethoxybenzyl)-1-[3-(trifluoromethyl)benzyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0337683
• LogD (pH = 7.4): 2.8067768
• Log P: 3.726887
• Molar Refractivity: 120.4758 cm^3
• Polarizability: 45.646328 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.88
• LOG S: -3.49
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 4