1-[(4aR,8aS)-1-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one

• ChemBase ID: 517494
• Molecular Formular: C23H28N2O3
• Molecular Mass: 380.48002
• Monoisotopic Mass: 380.20999277
• SMILES: N1(C(=O)c2occc2)[C@@H]2[C@@H](CN(C(=O)CCCc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccco1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N2O3/c26-22(12-4-9-18-7-2-1-3-8-18)24-15-13-20-19(17-24)10-5-14-25(20)23(27)21-11-6-16-28-21/h1-3,6-8,11,16,19-20H,4-5,9-10,12-15,17H2/t19-,20+/m1/s1
• InChIKey: IEWQNAIPOIVLPI-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-(furan-2-carbonyl)-octahydro-1,6-naphthyridin-6-yl]-4-phenylbutan-1-one
• Synonyms: (4aR*,8aS*)-1-(2-furoyl)-6-(4-phenylbutanoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7590215
• LogD (pH = 7.4): 2.7590218
• Log P: 2.7590218
• Molar Refractivity: 108.2527 cm^3
• Polarizability: 41.477257 Å^3
• Polar Surface Area: 53.76 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: 2.15
• LOG S: -4.54
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 5