(4aR,8aS)-1-[(4-fluorophenyl)methyl]-6-(naphthalen-1-ylmethyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 323916
• Molecular Formular: C26H27FN2O
• Molecular Mass: 402.5037832
• Monoisotopic Mass: 402.21074171
• SMILES: N1([C@@H]2[C@@H](CN(Cc3c4c(ccc3)cccc4)CC2)CCC1=O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)CC[C@H]2[C@@H]1CCN(C2)Cc1cccc2c1cccc2
• InChI: InChI=1S/C26H27FN2O/c27-23-11-8-19(9-12-23)16-29-25-14-15-28(18-22(25)10-13-26(29)30)17-21-6-3-5-20-4-1-2-7-24(20)21/h1-9,11-12,22,25H,10,13-18H2/t22-,25+/m1/s1
• InChIKey: RNRWBOPLQUYOKA-RDGATRHJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.88753676
• LogD (pH = 7.4): 2.089987
• Log P: 4.29656
• Molar Refractivity: 118.2423 cm^3
• Polarizability: 46.79387 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.66
• LOG S: -3.1
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4