(4aS,8aR)-1-(3-methoxypropyl)-6-(9H-purin-6-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 541937
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c12c(N3C[C@H]4[C@H](N(C(=O)CC4)CCCOC)CC3)ncnc1[nH]cn2
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C17H24N6O2/c1-25-8-2-6-23-13-5-7-22(9-12(13)3-4-14(23)24)17-15-16(19-10-18-15)20-11-21-17/h10-13H,2-9H2,1H3,(H,18,19,20,21)/t12-,13+/m0/s1
• InChIKey: VQYFHXUPKQBRTJ-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.840325
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.16735749
• LogD (pH = 7.4): -0.060609598
• Log P: -0.055793382
• Molar Refractivity: 94.5988 cm^3
• Polarizability: 35.910313 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.12
• LOG S: -2.67
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 5