ethyl (4aS,8aR)-6-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase ID: 660168
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: [C@@]12(C(=O)OCC)CN(Cc3nc(on3)c3ccccc3)CC[C@H]1NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-2-26-19(25)20-10-6-11-21-16(20)9-12-24(14-20)13-17-22-18(27-23-17)15-7-4-3-5-8-15/h3-5,7-8,16,21H,2,6,9-14H2,1H3/t16-,20+/m1/s1
• InChIKey: IHUBDUSUIGXGLY-UZLBHIALSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4aS,8aR)-6-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC Traditional name: ethyl (4aS,8aR)-6-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylate
• Synonyms: ethyl (4aS*,8aR*)-6-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.3536079
• Log P: 2.4613242
• Molar Refractivity: 112.8491 cm^3
• Polarizability: 40.176487 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0025157

供应商提供(Chembridge)

• Log P: 3.62
• LOG S: -3.98
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• H Acceptors: 7
• H Donor: 1