(4aS,8aR)-1-[3-(1H-imidazol-1-yl)propyl]-6-(9H-purin-6-yl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 731236
• Molecular Formular: C19H24N8O
• Molecular Mass: 380.44686
• Monoisotopic Mass: 380.20730743
• SMILES: c12c(N3C[C@H]4[C@H](N(C(=O)CC4)CCCn4cncc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: O=C1CC[C@@H]2[C@H](N1CCCn1cncc1)CCN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H24N8O/c28-16-3-2-14-10-26(19-17-18(22-11-21-17)23-12-24-19)8-4-15(14)27(16)7-1-6-25-9-5-20-13-25/h5,9,11-15H,1-4,6-8,10H2,(H,21,22,23,24)/t14-,15+/m0/s1
• InChIKey: MTMNQJXGRRRJBE-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.947908
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.75034124
• LogD (pH = 7.4): -0.25995755
• Log P: -0.10189096
• Molar Refractivity: 105.4958 cm^3
• Polarizability: 39.778824 Å^3
• Polar Surface Area: 95.83 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: 0.99
• LOG S: -2.82
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5