(4aR,8aS)-1-[4-(furan-2-yl)benzoyl]-6-(2-phenylethyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 705216
• Molecular Formular: C27H30N2O2
• Molecular Mass: 414.5393
• Monoisotopic Mass: 414.23072821
• SMILES: N1(C(=O)c2ccc(c3occc3)cc2)[C@@H]2[C@@H](CN(CC2)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)CCc1ccccc1)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C27H30N2O2/c30-27(23-12-10-22(11-13-23)26-9-5-19-31-26)29-16-4-8-24-20-28(18-15-25(24)29)17-14-21-6-2-1-3-7-21/h1-3,5-7,9-13,19,24-25H,4,8,14-18,20H2/t24-,25+/m1/s1
• InChIKey: DFVDCYAFHGBOPU-RPBOFIJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-[4-(furan-2-yl)benzoyl]-6-(2-phenylethyl)-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aS)-1-[4-(furan-2-yl)benzoyl]-6-(2-phenylethyl)-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aS*)-1-[4-(2-furyl)benzoyl]-6-(2-phenylethyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1294755
• LogD (pH = 7.4): 2.529657
• Log P: 4.46901
• Molar Refractivity: 124.5614 cm^3
• Polarizability: 49.028564 Å^3
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.97
• LOG S: -4.95
• Polar Surface Area: 36.69 Å^2
• Rotatable Bonds: 5