(4aS,8aR)-6-(1-benzofuran-2-ylmethyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 636821
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1([C@H]2[C@H](CN(Cc3oc4c(c3)cccc4)CC2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H28N2O3/c1-25-12-4-10-23-19-9-11-22(14-17(19)7-8-21(23)24)15-18-13-16-5-2-3-6-20(16)26-18/h2-3,5-6,13,17,19H,4,7-12,14-15H2,1H3/t17-,19+/m0/s1
• InChIKey: MCSGYCMHNNMQHT-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1-benzofuran-2-ylmethyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1-benzofuran-2-ylmethyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1-benzofuran-2-ylmethyl)-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.647694
• LogD (pH = 7.4): -0.035550468
• Log P: 1.5320166
• Molar Refractivity: 101.5906 cm^3
• Polarizability: 40.61524 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.53
• LOG S: -3.96
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 6