(4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1,2-oxazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 574107
• Molecular Formular: C19H23N3O4
• Molecular Mass: 357.40362
• Monoisotopic Mass: 357.16885623
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3oncc3)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)C(=O)c1ccno1
• InChI: InChI=1S/C19H23N3O4/c1-13-2-4-15(25-13)7-11-22-16-8-10-21(12-14(16)3-5-18(22)23)19(24)17-6-9-20-26-17/h2,4,6,9,14,16H,3,5,7-8,10-12H2,1H3/t14-,16+/m0/s1
• InChIKey: QPUFAZINRRXYGJ-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1,2-oxazole-5-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-[2-(5-methylfuran-2-yl)ethyl]-6-(1,2-oxazole-5-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(isoxazol-5-ylcarbonyl)-1-[2-(5-methyl-2-furyl)ethyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.12529054
• LogD (pH = 7.4): 0.12529089
• Log P: 0.12529089
• Molar Refractivity: 95.6303 cm^3
• Polarizability: 35.629044 Å^3
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.01
• LOG S: -3.12
• Polar Surface Area: 79.79 Å^2
• Rotatable Bonds: 4