(4aR,8aS)-6-(furan-2-carbonyl)-1-(quinoline-6-carbonyl)-decahydro-1,6-naphthyridine

• ChemBase ID: 601207
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)[C@@H]2[C@@H](CN(C(=O)c3occc3)CC2)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccco1)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C23H23N3O3/c27-22(17-7-8-19-16(14-17)4-1-10-24-19)26-11-2-5-18-15-25(12-9-20(18)26)23(28)21-6-3-13-29-21/h1,3-4,6-8,10,13-14,18,20H,2,5,9,11-12,15H2/t18-,20+/m1/s1
• InChIKey: AFCIGUJQKVPULI-QUCCMNQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-6-(furan-2-carbonyl)-1-(quinoline-6-carbonyl)-decahydro-1,6-naphthyridine
• IUPAC Traditional name: (4aR,8aS)-6-(furan-2-carbonyl)-1-(quinoline-6-carbonyl)-octahydro-1,6-naphthyridine
• Synonyms: (4aR*,8aS*)-6-(2-furoyl)-1-(6-quinolinylcarbonyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0341277
• LogD (pH = 7.4): 2.0472043
• Log P: 2.0473738
• Molar Refractivity: 108.9206 cm^3
• Polarizability: 42.34531 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.6
• LOG S: -4.43
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2