(4aR,8aR)-2-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol

• ChemBase ID: 761773
• Molecular Formular: C16H22N4O5S
• Molecular Mass: 382.43468
• Monoisotopic Mass: 382.13109082
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1oc(nn1)c1occc1)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C16H22N4O5S/c1-26(22,23)20-7-5-16(21)4-6-19(9-12(16)10-20)11-14-17-18-15(25-14)13-3-2-8-24-13/h2-3,8,12,21H,4-7,9-11H2,1H3/t12-,16-/m1/s1
• InChIKey: ZKLOHMDMVNFRLN-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aR,8aR)-2-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-7-methanesulfonyl-decahydro-2,7-naphthyridin-4a-ol
• IUPAC Traditional name: (4aR,8aR)-2-{[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl}-7-methanesulfonyl-hexahydro-1H-2,7-naphthyridin-4a-ol
• Synonyms: (4aR*,8aR*)-2-{[5-(2-furyl)-1,3,4-oxadiazol-2-yl]methyl}-7-(methylsulfonyl)octahydro-2,7-naphthyridin-4a(2H)-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38532
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.1432302
• LogD (pH = 7.4): -2.1353407
• Log P: -2.0810676
• Molar Refractivity: 104.4394 cm^3
• Polarizability: 37.14463 Å^3
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -1.37
• LOG S: -1.12
• Polar Surface Area: 112.91 Å^2
• Rotatable Bonds: 3