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

• ChemBase ID: 780765
• Molecular Formular: C25H29FN2O2
• Molecular Mass: 408.5083632
• Monoisotopic Mass: 408.2213064
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)CCc3ccc(cc3)C)CC2)CCC1=O)Cc1cc(F)ccc1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CC[C@H]2[C@@H](C1)CCC(=O)N2Cc1cccc(c1)F
• InChI: InChI=1S/C25H29FN2O2/c1-18-5-7-19(8-6-18)9-11-24(29)27-14-13-23-21(17-27)10-12-25(30)28(23)16-20-3-2-4-22(26)15-20/h2-8,15,21,23H,9-14,16-17H2,1H3/t21-,23+/m1/s1
• InChIKey: FHSXOJNNXYSHPW-GGAORHGYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6018336
• LogD (pH = 7.4): 3.601834
• Log P: 3.601834
• Molar Refractivity: 115.8148 cm^3
• Polarizability: 44.392475 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.05
• LOG S: -4.45
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5