(4aR,8aS)-1-(cyclohexylmethyl)-6-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 428172
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: N1([C@@H]2[C@@H](CN(C(=O)c3occc3)CC2)CCC1=O)CC1CCCCC1
• Canonical SMILES: O=C1CC[C@H]2[C@@H](N1CC1CCCCC1)CCN(C2)C(=O)c1ccco1
• InChI: InChI=1S/C20H28N2O3/c23-19-9-8-16-14-21(20(24)18-7-4-12-25-18)11-10-17(16)22(19)13-15-5-2-1-3-6-15/h4,7,12,15-17H,1-3,5-6,8-11,13-14H2/t16-,17+/m1/s1
• InChIKey: NAGVPFUZNYPBJT-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aS)-1-(cyclohexylmethyl)-6-(furan-2-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aR,8aS)-1-(cyclohexylmethyl)-6-(furan-2-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aR*,8aS*)-1-(cyclohexylmethyl)-6-(2-furoyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9710327
• LogD (pH = 7.4): 1.9710335
• Log P: 1.9710335
• Molar Refractivity: 95.4281 cm^3
• Polarizability: 36.696346 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.43
• LOG S: -2.8
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 3