N-(5-{[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrimidin-2-yl)benzenesulfonamide

• ChemBase ID: 503535
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(Nc1ncc(CN2C[C@H]3[C@H]([C@@H](C2)CC3)O)cn1)c1ccccc1
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cnc(nc1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C18H22N4O3S/c23-17-14-6-7-15(17)12-22(11-14)10-13-8-19-18(20-9-13)21-26(24,25)16-4-2-1-3-5-16/h1-5,8-9,14-15,17,23H,6-7,10-12H2,(H,19,20,21)/t14-,15+,17+
• InChIKey: FHPLTPWEYWACAZ-QLPKVWCKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrimidin-2-yl)benzenesulfonamide
• IUPAC Traditional name: N-(5-{[(1R,5S,8R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyrimidin-2-yl)benzenesulfonamide
• Synonyms: N-(5-{[(8-syn)-8-hydroxy-3-azabicyclo[3.2.1]oct-3-yl]methyl}pyrimidin-2-yl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.9291453
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2903762
• LogD (pH = 7.4): 0.0076559917
• Log P: -0.12382491
• Molar Refractivity: 98.7981 cm^3
• Polarizability: 38.845226 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.05
• LOG S: -0.88
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 4