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

• ChemBase ID: 325510
• Molecular Formular: C22H29N3O3S2
• Molecular Mass: 447.61396
• Monoisotopic Mass: 447.1650338
• SMILES: C1(C(C1C(=O)N1Cc2c(c(CNS(=O)(=O)c3ccsc3)c(nc2)C)CC1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CCc2c(C1)cnc(c2CNS(=O)(=O)c1cscc1)C
• InChI: InChI=1S/C22H29N3O3S2/c1-14-18(11-24-30(27,28)16-7-9-29-13-16)17-6-8-25(12-15(17)10-23-14)20(26)19-21(2,3)22(19,4)5/h7,9-10,13,19,24H,6,8,11-12H2,1-5H3
• InChIKey: SUCIOSVNGKAZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-methyl-7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide
• IUPAC Traditional name: N-{[3-methyl-7-(2,2,3,3-tetramethylcyclopropanecarbonyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl}thiophene-3-sulfonamide
• Synonyms: N-({3-methyl-7-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-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): 2.2143517
• LogD (pH = 7.4): 2.3782706
• Log P: 2.3836737
• Molar Refractivity: 118.8357 cm^3
• Polarizability: 46.60578 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: 3.0
• LOG S: -4.47
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4