2-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]methyl}-5-methoxy-4H-pyran-4-one

• ChemBase ID: 846082
• Molecular Formular: C16H24N2O6S
• Molecular Mass: 372.43656
• Monoisotopic Mass: 372.1355075
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1cc(=O)c(co1)OC)O)C
• Canonical SMILES: COc1coc(cc1=O)CN1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C16H24N2O6S/c1-23-15-11-24-13(7-14(15)19)10-17-5-3-16(20)4-6-18(25(2,21)22)9-12(16)8-17/h7,11-12,20H,3-6,8-10H2,1-2H3/t12-,16-/m1/s1
• InChIKey: YWGGXWGQPGSQFA-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-decahydro-2,7-naphthyridin-2-yl]methyl}-5-methoxy-4H-pyran-4-one
• IUPAC Traditional name: 2-{[(4aR,8aR)-4a-hydroxy-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-2-yl]methyl}-5-methoxypyran-4-one
• Synonyms: 2-{[(4aR*,8aR*)-4a-hydroxy-7-(methylsulfonyl)octahydro-2,7-naphthyridin-2(1H)-yl]methyl}-5-methoxy-4H-pyran-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.385323
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.4971547
• LogD (pH = 7.4): -1.8346562
• Log P: -1.8142413
• Molar Refractivity: 93.8373 cm^3
• Polarizability: 36.563774 Å^3
• Polar Surface Area: 96.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.63
• LOG S: -1.68
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 3