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

• ChemBase ID: 519081
• Molecular Formular: C25H29F3N2O2
• Molecular Mass: 446.5051696
• Monoisotopic Mass: 446.21811284
• SMILES: N1([C@@H]2[C@@H](CN(CC2)Cc2ccc(cc2)OCC)CCC1=O)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C25H29F3N2O2/c1-2-32-22-10-5-18(6-11-22)15-29-14-13-23-20(17-29)7-12-24(31)30(23)16-19-3-8-21(9-4-19)25(26,27)28/h3-6,8-11,20,23H,2,7,12-17H2,1H3/t20-,23+/m1/s1
• InChIKey: FPNOSPYCSPYEES-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1997759
• LogD (pH = 7.4): 2.8980236
• Log P: 4.2413664
• Molar Refractivity: 118.7612 cm^3
• Polarizability: 44.928474 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.67
• LOG S: -5.04
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4