N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(dimethylsulfamoyl)-5-[(furan-3-ylmethyl)amino]benzamide

• ChemBase ID: 411256
• Molecular Formular: C24H34N4O4S
• Molecular Mass: 474.61616
• Monoisotopic Mass: 474.23007659
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@H]2[C@@H]3N(CCC2)CCCC3)cc(c1)NCc1cocc1)N(C)C
• Canonical SMILES: O=C(c1cc(NCc2ccoc2)cc(c1)S(=O)(=O)N(C)C)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C24H34N4O4S/c1-27(2)33(30,31)22-13-20(12-21(14-22)25-15-18-8-11-32-17-18)24(29)26-16-19-6-5-10-28-9-4-3-7-23(19)28/h8,11-14,17,19,23,25H,3-7,9-10,15-16H2,1-2H3,(H,26,29)/t19-,23+/m0/s1
• InChIKey: PUKATAWJSJSZFF-WMZHIEFXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(dimethylsulfamoyl)-5-[(furan-3-ylmethyl)amino]benzamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-3-(dimethylsulfamoyl)-5-[(furan-3-ylmethyl)amino]benzamide
• Synonyms: 3-[(dimethylamino)sulfonyl]-5-[(3-furylmethyl)amino]-N-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.126402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4837347
• LogD (pH = 7.4): -0.13276516
• Log P: 1.8775387
• Molar Refractivity: 131.2867 cm^3
• Polarizability: 50.06217 Å^3
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.37
• LOG S: -4.38
• Polar Surface Area: 94.89 Å^2
• Rotatable Bonds: 7