(4aR,8aS)-6-(4-fluorobenzoyl)-1-[4-(1H-imidazol-1-yl)benzoyl]-decahydro-1,6-naphthyridine

• ChemBase ID: 412483
• Molecular Formular: C25H25FN4O2
• Molecular Mass: 432.4900032
• Monoisotopic Mass: 432.19615428
• SMILES: N1(C(=O)c2ccc(n3cncc3)cc2)[C@@H]2[C@@H](CN(C(=O)c3ccc(cc3)F)CC2)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C25H25FN4O2/c26-21-7-3-18(4-8-21)24(31)28-14-11-23-20(16-28)2-1-13-30(23)25(32)19-5-9-22(10-6-19)29-15-12-27-17-29/h3-10,12,15,17,20,23H,1-2,11,13-14,16H2/t20-,23+/m1/s1
• InChIKey: HDRSAMGVLBMNFB-OFNKIYASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-(4-fluorobenzoyl)-1-[4-(1H-imidazol-1-yl)benzoyl]-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aS)-6-(4-fluorobenzoyl)-1-[4-(imidazol-1-yl)benzoyl]-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aS*)-6-(4-fluorobenzoyl)-1-[4-(1H-imidazol-1-yl)benzoyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2600005
• LogD (pH = 7.4): 2.70279
• Log P: 2.735339
• Molar Refractivity: 130.7732 cm^3
• Polarizability: 45.60684 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.26
• LOG S: -5.62
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3