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

• ChemBase ID: 521061
• Molecular Formular: C21H24N2O4
• Molecular Mass: 368.42626
• Monoisotopic Mass: 368.17360726
• SMILES: N1(C(=O)c2ccc(cc2)OC)[C@@H]2[C@@H](CN(C(=O)c3occc3)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC[C@H]2[C@@H]1CCN(C2)C(=O)c1ccco1
• InChI: InChI=1S/C21H24N2O4/c1-26-17-8-6-15(7-9-17)20(24)23-11-2-4-16-14-22(12-10-18(16)23)21(25)19-5-3-13-27-19/h3,5-9,13,16,18H,2,4,10-12,14H2,1H3/t16-,18+/m1/s1
• InChIKey: UQBQMZBXTAPRHI-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7320476
• LogD (pH = 7.4): 1.7320479
• Log P: 1.7320479
• Molar Refractivity: 101.4625 cm^3
• Polarizability: 38.27982 Å^3
• Polar Surface Area: 62.99 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: 1.63
• LOG S: -3.52
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 2