N-{[7-(cyclohex-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide

• ChemBase ID: 583370
• Molecular Formular: C21H25N3O3S2
• Molecular Mass: 431.5715
• Monoisotopic Mass: 431.13373368
• SMILES: S(=O)(=O)(c1ccsc1)NCc1c2c(CN(C(=O)C3=CCCCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C)C1=CCCCC1
• InChI: InChI=1S/C21H25N3O3S2/c1-15-20(12-23-29(26,27)18-8-10-28-14-18)19-7-9-24(13-17(19)11-22-15)21(25)16-5-3-2-4-6-16/h5,8,10-11,14,23H,2-4,6-7,9,12-13H2,1H3
• InChIKey: ZXHFPXFXEFCWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(cyclohex-1-ene-1-carbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide
• IUPAC Traditional name: N-{[7-(cyclohex-1-ene-1-carbonyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide
• Synonyms: N-{[7-(1-cyclohexen-1-ylcarbonyl)-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}-3-thiophenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.54272
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2243357
• LogD (pH = 7.4): 2.3882325
• Log P: 2.393635
• Molar Refractivity: 115.4672 cm^3
• Polarizability: 44.524784 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -5.27
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4