(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 320529
• Molecular Formular: C25H31FN2O4
• Molecular Mass: 442.5230432
• Monoisotopic Mass: 442.2267857
• SMILES: N1([C@@H]2[C@@H](CN(Cc3cc(c(c(c3)OC)OC)OC)CC2)CCC1=O)Cc1ccc(F)cc1
• Canonical SMILES: COc1cc(CN2CC[C@H]3[C@@H](C2)CCC(=O)N3Cc2ccc(cc2)F)cc(c1OC)OC
• InChI: InChI=1S/C25H31FN2O4/c1-30-22-12-18(13-23(31-2)25(22)32-3)14-27-11-10-21-19(16-27)6-9-24(29)28(21)15-17-4-7-20(26)8-5-17/h4-5,7-8,12-13,19,21H,6,9-11,14-16H2,1-3H3/t19-,21+/m1/s1
• InChIKey: GNCATEOGQOVTLZ-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(3,4,5-trimethoxyphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-[(3,4,5-trimethoxyphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(4-fluorobenzyl)-6-(3,4,5-trimethoxybenzyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.24731956
• LogD (pH = 7.4): 2.020534
• Log P: 2.8340693
• Molar Refractivity: 121.1817 cm^3
• Polarizability: 46.83365 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.78
• LOG S: -1.74
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 4