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

• ChemBase ID: 819080
• Molecular Formular: C18H24N4O4S
• Molecular Mass: 392.47256
• Monoisotopic Mass: 392.15182627
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@](CC1)(CCN(C2)Cc1oc(nn1)c1ccccc1)O)C
• Canonical SMILES: O[C@]12CCN(C[C@@H]2CN(CC1)S(=O)(=O)C)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C18H24N4O4S/c1-27(24,25)22-10-8-18(23)7-9-21(11-15(18)12-22)13-16-19-20-17(26-16)14-5-3-2-4-6-14/h2-6,15,23H,7-13H2,1H3/t15-,18-/m1/s1
• InChIKey: RWMHHWPMSBZJBU-CRAIPNDOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38532
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3620794
• LogD (pH = 7.4): -1.2196515
• Log P: -1.1413141
• Molar Refractivity: 112.0485 cm^3
• Polarizability: 40.17441 Å^3
• Polar Surface Area: 99.77 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: -0.16
• LOG S: -2.23
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 3