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

• ChemBase ID: 748531
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3cocc3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1cocc1
• InChI: InChI=1S/C21H28N2O3/c24-20-7-6-17-14-22(21(25)18-10-13-26-15-18)11-9-19(17)23(20)12-8-16-4-2-1-3-5-16/h4,10,13,15,17,19H,1-3,5-9,11-12,14H2/t17-,19+/m0/s1
• InChIKey: ORRPVTLCEDBRJB-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0120673
• LogD (pH = 7.4): 2.0120678
• Log P: 2.0120678
• Molar Refractivity: 101.0786 cm^3
• Polarizability: 38.285492 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.25
• LOG S: -4.58
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4