(3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 4844
• Molecular Formular: C17H21BrN2O2
• Molecular Mass: 365.26484
• Monoisotopic Mass: 364.07863992
• SMILES: C1CC(CCC1)N1C(=O)C[C@@H](C1)C(=O)Nc1cc(Br)ccc1
• Canonical SMILES: O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cccc(c1)Br
• InChI: InChI=1S/C17H21BrN2O2/c18-13-5-4-6-14(10-13)19-17(22)12-9-16(21)20(11-12)15-7-2-1-3-8-15/h4-6,10,12,15H,1-3,7-9,11H2,(H,19,22)/t12-/m0/s1
• InChIKey: MVPIURCUINFSAB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: (3S)-N-(3-bromophenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
• Synonyms: (3S)-N-(3-BROMOPHENYL)-1-CYCLOHEXYL-5-OXOPYRROLIDINE-3-CARBOXAMIDE

Database IDs

• PubChem SID: 160968276; 99443663
• PubChem CID: 1116191

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 3.0250435
• Log P: 3.0250437
• Molar Refractivity: 90.1548 cm^3
• Polarizability: 34.317703 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.694701
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0250435

ALOGPS 2.1

• Log P: 3.63
• LOG S: -3.83
• Solubility (Water): 5.39e-02 g/l

DETAILS

DrugBank - DB07192

Drug information: experimental