(4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 771457
• Molecular Formular: C18H26N2O3
• Molecular Mass: 318.41064
• Monoisotopic Mass: 318.1943427
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3occc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1ccco1
• InChI: InChI=1S/C18H26N2O3/c1-2-10-20-16-9-11-19(13-14(16)5-7-18(20)22)17(21)8-6-15-4-3-12-23-15/h3-4,12,14,16H,2,5-11,13H2,1H3/t14-,16+/m0/s1
• InChIKey: RDXJMUGWGPOPBD-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[3-(furan-2-yl)propanoyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[3-(2-furyl)propanoyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0049065
• LogD (pH = 7.4): 1.0049071
• Log P: 1.0049071
• Molar Refractivity: 87.7621 cm^3
• Polarizability: 33.949135 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.27
• LOG S: -3.46
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 5