5-{5-[(2S)-butan-2-yl]-1,2,4-oxadiazol-3-yl}-2-methanesulfonyl-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 607863
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(nc(on1)[C@H](CC)C)c1c2c(CN(S(=O)(=O)C)CC2)cnc1C
• Canonical SMILES: CC[C@@H](c1onc(n1)c1c(C)ncc2c1CCN(C2)S(=O)(=O)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-5-10(2)16-18-15(19-23-16)14-11(3)17-8-12-9-20(24(4,21)22)7-6-13(12)14/h8,10H,5-7,9H2,1-4H3/t10-/m0/s1
• InChIKey: GUPNKKGGZKPXBM-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[(2S)-butan-2-yl]-1,2,4-oxadiazol-3-yl}-2-methanesulfonyl-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 5-{5-[(2S)-butan-2-yl]-1,2,4-oxadiazol-3-yl}-2-methanesulfonyl-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 6-methyl-5-{5-[(1S)-1-methylpropyl]-1,2,4-oxadiazol-3-yl}-2-(methylsulfonyl)-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8123574
• LogD (pH = 7.4): 1.835211
• Log P: 1.8355108
• Molar Refractivity: 102.4874 cm^3
• Polarizability: 35.856075 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.13
• LOG S: -2.72
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 3