2,3-dimethyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]benzene-1-sulfonamide

• ChemBase ID: 740225
• Molecular Formular: C19H28N2O3S
• Molecular Mass: 364.50222
• Monoisotopic Mass: 364.18206377
• SMILES: S(=O)(=O)(c1cc(C(=O)N2[C@H]3C[C@@](C2)(CC(C3)(C)C)C)cc(c1C)C)N
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C19H28N2O3S/c1-12-6-14(7-16(13(12)2)25(20,23)24)17(22)21-11-19(5)9-15(21)8-18(3,4)10-19/h6-7,15H,8-11H2,1-5H3,(H2,20,23,24)/t15-,19-/m1/s1
• InChIKey: SJOWFBPDMBUHRB-DNVCBOLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2,3-dimethyl-5-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]benzenesulfonamide
• Synonyms: 2,3-dimethyl-5-{[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]carbonyl}benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.175872
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1153123
• LogD (pH = 7.4): 3.1146767
• Log P: 3.1153207
• Molar Refractivity: 99.7451 cm^3
• Polarizability: 38.932053 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.33
• LOG S: -4.7
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 2