(4aS,8aR)-6-(furan-3-carbonyl)-1-[2-(5-methylfuran-2-yl)ethyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 864144
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cocc3)CC2)CCC1=O)CCc1oc(cc1)C
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccc(o1)C)CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C20H24N2O4/c1-14-2-4-17(26-14)6-10-22-18-7-9-21(12-15(18)3-5-19(22)23)20(24)16-8-11-25-13-16/h2,4,8,11,13,15,18H,3,5-7,9-10,12H2,1H3/t15-,18+/m0/s1
• InChIKey: YRXAYVPGQJPBJF-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9809896
• LogD (pH = 7.4): 0.9809899
• Log P: 0.9809899
• Molar Refractivity: 96.8242 cm^3
• Polarizability: 36.46792 Å^3
• Polar Surface Area: 66.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.15
• LOG S: -3.63
• Polar Surface Area: 66.9 Å^2
• Rotatable Bonds: 4