(1R,5S,8S)-N-{3-[(dimethylsulfamoyl)amino]phenyl}-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 835973
• Molecular Formular: C17H26N4O4S
• Molecular Mass: 382.47774
• Monoisotopic Mass: 382.16747633
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)ccc1)N(C)C
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cccc(c1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H26N4O4S/c1-20(2)26(23,24)19-15-6-4-5-14(9-15)18-17(22)21-10-12-7-8-13(11-21)16(12)25-3/h4-6,9,12-13,16,19H,7-8,10-11H2,1-3H3,(H,18,22)/t12-,13+,16+
• InChIKey: QJAKKKXFDAVICW-VIKVFOODSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-N-{3-[(dimethylsulfamoyl)amino]phenyl}-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8S)-N-{3-[(dimethylsulfamoyl)amino]phenyl}-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.728043
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.14530349
• LogD (pH = 7.4): 0.1451261
• Log P: 0.145307
• Molar Refractivity: 100.1485 cm^3
• Polarizability: 39.038715 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.43
• LOG S: -2.36
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 3