(1R,5S,8S)-N-(2-chloro-5-sulfamoylphenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase ID: 573236
• Molecular Formular: C15H20ClN3O4S
• Molecular Mass: 373.855
• Monoisotopic Mass: 373.08630482
• SMILES: S(=O)(=O)(c1cc(NC(=O)N2C[C@@H]3[C@@H]([C@H](C2)CC3)OC)c(cc1)Cl)N
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)C(=O)Nc1cc(ccc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C15H20ClN3O4S/c1-23-14-9-2-3-10(14)8-19(7-9)15(20)18-13-6-11(24(17,21)22)4-5-12(13)16/h4-6,9-10,14H,2-3,7-8H2,1H3,(H,18,20)(H2,17,21,22)/t9-,10+,14+
• InChIKey: WVVFPYMNWFVWSB-MSRIBSCDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,8S)-N-(2-chloro-5-sulfamoylphenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC Traditional name: (1R,5S,8S)-N-(2-chloro-5-sulfamoylphenyl)-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• Synonyms: (8-syn)-N-[5-(aminosulfonyl)-2-chlorophenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.560866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9909121
• LogD (pH = 7.4): 0.9882979
• Log P: 0.9909455
• Molar Refractivity: 91.8599 cm^3
• Polarizability: 35.768368 Å^3
• Polar Surface Area: 101.73 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: -0.19
• LOG S: -3.07
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 3