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

• ChemBase ID: 551340
• 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)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C21H28N2O3/c24-12-4-3-10-23-19-9-11-22(14-17(19)7-8-21(23)25)15-18-13-16-5-1-2-6-20(16)26-18/h1-2,5-6,13,17,19,24H,3-4,7-12,14-15H2/t17-,19+/m0/s1
• InChIKey: BRXFNLWBCQANME-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7734579
• LogD (pH = 7.4): -0.16131431
• Log P: 1.4062529
• Molar Refractivity: 101.484 cm^3
• Polarizability: 40.54168 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.19
• LOG S: -3.67
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 6