N-{5-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]pyrimidin-2-yl}benzenesulfonamide

• ChemBase ID: 625828
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: S(=O)(=O)(Nc1ncc(CN2C[C@@H]3CN[C@H](C2)CC3)cn1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)Nc1ncc(cn1)CN1C[C@@H]2CC[C@H](C1)CN2
• InChI: InChI=1S/C18H23N5O2S/c24-26(25,17-4-2-1-3-5-17)22-18-20-9-15(10-21-18)12-23-11-14-6-7-16(13-23)19-8-14/h1-5,9-10,14,16,19H,6-8,11-13H2,(H,20,21,22)/t14-,16-/m0/s1
• InChIKey: NPECARCNNQBNQW-HOCLYGCPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]pyrimidin-2-yl}benzenesulfonamide
• IUPAC Traditional name: N-{5-[(1S,5S)-3,6-diazabicyclo[3.2.2]nonan-3-ylmethyl]pyrimidin-2-yl}benzenesulfonamide
• Synonyms: N-{5-[(1S*,5S*)-3,6-diazabicyclo[3.2.2]non-3-ylmethyl]pyrimidin-2-yl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8788
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4786953
• LogD (pH = 7.4): -0.004117342
• Log P: 0.08020565
• Molar Refractivity: 100.62 cm^3
• Polarizability: 39.734344 Å^3
• Polar Surface Area: 87.22 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: 0.73
• LOG S: -1.54
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 4