(4aS,8aR)-1-(2-phenylethyl)-6-(9H-purin-6-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 589677
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c12c(N3C[C@H]4[C@H](N(C(=O)CC4)CCc4ccccc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCc1ccccc1)CCN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C21H24N6O/c28-18-7-6-16-12-26(21-19-20(23-13-22-19)24-14-25-21)10-9-17(16)27(18)11-8-15-4-2-1-3-5-15/h1-5,13-14,16-17H,6-12H2,(H,22,23,24,25)/t16-,17+/m0/s1
• InChIKey: ZARBTXFOZWZZML-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-phenylethyl)-6-(9H-purin-6-yl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-phenylethyl)-6-(9H-purin-6-yl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-phenylethyl)-6-(9H-purin-6-yl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8327928
• LogD (pH = 7.4): 1.9395405
• Log P: 1.9443567
• Molar Refractivity: 108.0575 cm^3
• Polarizability: 41.099163 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -4.58
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 4