N-{4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethane-1-sulfonamide

• ChemBase ID: 399470
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: N1(C(=O)c2ccc(NS(=O)(=O)CC)cc2)C[C@@H]2N(C[C@H](C1)CC2)C
• Canonical SMILES: CCS(=O)(=O)Nc1ccc(cc1)C(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C17H25N3O3S/c1-3-24(22,23)18-15-7-5-14(6-8-15)17(21)20-11-13-4-9-16(12-20)19(2)10-13/h5-8,13,16,18H,3-4,9-12H2,1-2H3/t13-,16-/m1/s1
• InChIKey: FMGYXNLTFDUMIS-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]phenyl}ethanesulfonamide
• Synonyms: N-(4-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}phenyl)ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.248528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.197587
• LogD (pH = 7.4): -0.4353241
• Log P: 0.30127227
• Molar Refractivity: 94.3569 cm^3
• Polarizability: 36.967777 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.84
• LOG S: -2.48
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3