N-{5-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]pyrimidin-2-yl}benzenesulfonamide

• ChemBase ID: 653468
• Molecular Formular: C19H24N4O2S
• Molecular Mass: 372.48446
• Monoisotopic Mass: 372.16199703
• SMILES: S(=O)(=O)(Nc1ncc(CN2C[C@H]3C[C@H](C2)CCC3)cn1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ncc(cn1)CN1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C19H24N4O2S/c24-26(25,18-7-2-1-3-8-18)22-19-20-10-17(11-21-19)14-23-12-15-5-4-6-16(9-15)13-23/h1-3,7-8,10-11,15-16H,4-6,9,12-14H2,(H,20,21,22)
• InChIKey: WUAZKRPDGVCVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]pyrimidin-2-yl}benzenesulfonamide
• IUPAC Traditional name: N-{5-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]pyrimidin-2-yl}benzenesulfonamide
• Synonyms: N-{5-[(1R*,5S*)-3-azabicyclo[3.3.1]non-3-ylmethyl]pyrimidin-2-yl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8755755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17281719
• LogD (pH = 7.4): 1.4302928
• Log P: 1.5573342
• Molar Refractivity: 101.9272 cm^3
• Polarizability: 40.04495 Å^3
• Polar Surface Area: 75.19 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: 2.36
• LOG S: -2.92
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4