S-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl}-2-hydroxy-N-methylethane-1-sulfonamido

• ChemBase ID: 531891
• Molecular Formular: C16H23N3O4S
• Molecular Mass: 353.43652
• Monoisotopic Mass: 353.14092723
• SMILES: S(=O)(=O)(N(CCO)C)c1ccc(C(=O)N2[C@@H]3CC[C@H]2CNC3)cc1
• Canonical SMILES: OCCN(S(=O)(=O)c1ccc(cc1)C(=O)N1[C@@H]2CNC[C@H]1CC2)C
• InChI: InChI=1S/C16H23N3O4S/c1-18(8-9-20)24(22,23)15-6-2-12(3-7-15)16(21)19-13-4-5-14(19)11-17-10-13/h2-3,6-7,13-14,17,20H,4-5,8-11H2,1H3/t13-,14+
• InChIKey: IDKMDKUPXWMEFD-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: S-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl}-2-hydroxy-N-methylethane-1-sulfonamido
• IUPAC Traditional name: S-{4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octane-8-carbonyl]phenyl}-2-hydroxy-N-methylethanesulfonamido
• Synonyms: 4-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylcarbonyl]-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.542988
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.784221
• LogD (pH = 7.4): -1.0528295
• Log P: -0.37607762
• Molar Refractivity: 90.8102 cm^3
• Polarizability: 35.75524 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.54
• LOG S: -2.63
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4