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

• ChemBase ID: 832180
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1([C@H]2[C@H](CN(C(=O)c3occc3)CC2)CCC1=O)CCC1=CCCCC1
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCC1=CCCCC1)CCN(C2)C(=O)c1ccco1
• InChI: InChI=1S/C21H28N2O3/c24-20-9-8-17-15-22(21(25)19-7-4-14-26-19)12-11-18(17)23(20)13-10-16-5-2-1-3-6-16/h4-5,7,14,17-18H,1-3,6,8-13,15H2/t17-,18+/m0/s1
• InChIKey: ZPRDNODQHQHZAS-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9320685
• LogD (pH = 7.4): 1.932069
• Log P: 1.932069
• Molar Refractivity: 100.9561 cm^3
• Polarizability: 38.288902 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: 3.42
• LOG S: -4.72
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4