(3R,3'R,5'R)-5-bromo-5'-(carbamoylmethyl)-2-oxo-N-phenyl-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase ID: 224767
• Molecular Formular: C20H19BrN4O3
• Molecular Mass: 443.29386
• Monoisotopic Mass: 442.06405249
• SMILES: [C@]12([C@H](C(=O)Nc3ccccc3)C[C@@H](N2)CC(=O)N)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: NC(=O)C[C@H]1C[C@H]([C@]2(N1)C(=O)Nc1c2cc(Br)cc1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C20H19BrN4O3/c21-11-6-7-16-14(8-11)20(19(28)24-16)15(9-13(25-20)10-17(22)26)18(27)23-12-4-2-1-3-5-12/h1-8,13,15,25H,9-10H2,(H2,22,26)(H,23,27)(H,24,28)/t13-,15+,20+/m1/s1
• InChIKey: ADORHVNSIGQANF-AFBRZQFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'R,5'R)-5-bromo-5'-(carbamoylmethyl)-2-oxo-N-phenyl-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC Traditional name: (3R,3'R,5'R)-5-bromo-5'-(carbamoylmethyl)-2-oxo-N-phenyl-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

Database IDs

• PubChem SID: 164280677
• PubChem CID: 52905293

CALCULATED PROPERTIES

• Acid pKa: 12.450496
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.3144361
• LogD (pH = 7.4): 1.3307296
• Log P: 1.7138727
• Molar Refractivity: 109.1233 cm^3
• Polarizability: 41.141037 Å^3
• Polar Surface Area: 113.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds