(4aR,8aS)-1-(2,3-dihydro-1H-inden-2-yl)-6-(2-fluorobenzoyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 320041
• Molecular Formular: C24H27FN2O
• Molecular Mass: 378.4823832
• Monoisotopic Mass: 378.21074171
• SMILES: C(=O)(N1C[C@@H]2[C@@H](N(C3Cc4c(C3)cccc4)CCC2)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C(=O)N1CC[C@H]2[C@@H](C1)CCCN2C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H27FN2O/c25-22-10-4-3-9-21(22)24(28)26-13-11-23-19(16-26)8-5-12-27(23)20-14-17-6-1-2-7-18(17)15-20/h1-4,6-7,9-10,19-20,23H,5,8,11-16H2/t19-,23+/m1/s1
• InChIKey: KOYLVRGPELWRBO-XXBNENTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(2,3-dihydro-1H-inden-2-yl)-6-(2-fluorobenzoyl)-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aS)-1-(2,3-dihydro-1H-inden-2-yl)-6-(2-fluorobenzoyl)-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aS*)-1-(2,3-dihydro-1H-inden-2-yl)-6-(2-fluorobenzoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5545063
• LogD (pH = 7.4): 1.5467604
• Log P: 4.0038958
• Molar Refractivity: 110.2305 cm^3
• Polarizability: 41.845245 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.71
• LOG S: -4.65
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2