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

• ChemBase ID: 543199
• Molecular Formular: C17H23N5O4S
• Molecular Mass: 393.46062
• Monoisotopic Mass: 393.14707524
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@@](CCN(c3ncc(c4nc(no4)C)cc3)C2)(CC1)O)C
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CC[C@@]2([C@H](C1)CN(CC2)S(=O)(=O)C)O
• InChI: InChI=1S/C17H23N5O4S/c1-12-19-16(26-20-12)13-3-4-15(18-9-13)21-7-5-17(23)6-8-22(27(2,24)25)11-14(17)10-21/h3-4,9,14,23H,5-8,10-11H2,1-2H3/t14-,17-/m1/s1
• InChIKey: YIKAFLZRNANQLO-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3838005
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.19772208
• LogD (pH = 7.4): -0.115193054
• Log P: -0.11402712
• Molar Refractivity: 111.0789 cm^3
• Polarizability: 38.867092 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.76
• LOG S: -2.72
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 2