1-[(4aR,8aR)-4a-hydroxy-7-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one

• ChemBase ID: 664965
• Molecular Formular: C17H26N4O3S
• Molecular Mass: 366.47834
• Monoisotopic Mass: 366.17256171
• SMILES: [C@H]12[C@](CCN(C1)C(=O)COC)(CCN(C2)Cc1cnc(nc1)SC)O
• Canonical SMILES: COCC(=O)N1CC[C@]2([C@@H](C1)CN(CC2)Cc1cnc(nc1)SC)O
• InChI: InChI=1S/C17H26N4O3S/c1-24-12-15(22)21-6-4-17(23)3-5-20(10-14(17)11-21)9-13-7-18-16(25-2)19-8-13/h7-8,14,23H,3-6,9-12H2,1-2H3/t14-,17-/m1/s1
• InChIKey: DSMSNANQEMWQIE-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-4a-hydroxy-7-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-decahydro-2,7-naphthyridin-2-yl]-2-methoxyethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-4a-hydroxy-7-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-hexahydro-1H-2,7-naphthyridin-2-yl]-2-methoxyethanone
• Synonyms: (4aR*,8aR*)-2-(methoxyacetyl)-7-{[2-(methylthio)pyrimidin-5-yl]methyl}octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.388573
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1720617
• LogD (pH = 7.4): -0.70463574
• Log P: -0.5063581
• Molar Refractivity: 98.9159 cm^3
• Polarizability: 38.1749 Å^3
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.76
• LOG S: -2.53
• Polar Surface Area: 78.79 Å^2
• Rotatable Bonds: 5