(4aR,8aS)-1-[3-(3-fluorophenyl)benzoyl]-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 520533
• Molecular Formular: C27H31FN2O3
• Molecular Mass: 450.5450432
• Monoisotopic Mass: 450.23187108
• SMILES: N1(C(=O)c2cc(c3cc(F)ccc3)ccc2)[C@@H]2[C@@H](CN(C(=O)C3CCOCC3)CC2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1cccc(c1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)C1CCOCC1
• InChI: InChI=1S/C27H31FN2O3/c28-24-8-2-5-21(17-24)20-4-1-6-22(16-20)27(32)30-12-3-7-23-18-29(13-9-25(23)30)26(31)19-10-14-33-15-11-19/h1-2,4-6,8,16-17,19,23,25H,3,7,9-15,18H2/t23-,25+/m1/s1
• InChIKey: NMYXKSCJWXAYEG-NOZRDPDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[3-(3-fluorophenyl)benzoyl]-6-(oxane-4-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aS)-1-[3-(3-fluorophenyl)benzoyl]-6-(oxane-4-carbonyl)-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aS*)-1-[(3'-fluoro-3-biphenylyl)carbonyl]-6-(tetrahydro-2H-pyran-4-ylcarbonyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1862297
• LogD (pH = 7.4): 3.1862311
• Log P: 3.1862311
• Molar Refractivity: 126.0412 cm^3
• Polarizability: 49.249134 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.17
• LOG S: -5.0
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3