(4aS,8aR)-6-(1-benzofuran-5-ylmethyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 858162
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2cc3c(occ3)cc2)CCC1=O)CCCOC
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C21H28N2O3/c1-25-11-2-9-23-19-7-10-22(15-18(19)4-6-21(23)24)14-16-3-5-20-17(13-16)8-12-26-20/h3,5,8,12-13,18-19H,2,4,6-7,9-11,14-15H2,1H3/t18-,19+/m0/s1
• InChIKey: FLRYEVPILKEKDA-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(1-benzofuran-5-ylmethyl)-1-(3-methoxypropyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(1-benzofuran-5-ylmethyl)-1-(3-methoxypropyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(1-benzofuran-5-ylmethyl)-1-(3-methoxypropyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4488832
• LogD (pH = 7.4): 0.24024326
• Log P: 1.6120155
• Molar Refractivity: 101.7131 cm^3
• Polarizability: 40.613686 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