(3R,3'S,5'S)-5-bromo-5'-(2-carbamoylethyl)-N-(5-chloro-2-methoxyphenyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase ID: 216057
• Molecular Formular: C22H22BrClN4O4
• Molecular Mass: 521.79148
• Monoisotopic Mass: 520.05129488
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)CCC(=O)N)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(Br)cc1)CCC(=O)N)Cl
• InChI: InChI=1S/C22H22BrClN4O4/c1-32-18-6-3-12(24)9-17(18)26-20(30)15-10-13(4-7-19(25)29)28-22(15)14-8-11(23)2-5-16(14)27-21(22)31/h2-3,5-6,8-9,13,15,28H,4,7,10H2,1H3,(H2,25,29)(H,26,30)(H,27,31)/t13-,15+,22-/m0/s1
• InChIKey: DBGKIPZODUEKPQ-IEROGBPDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271967
• PubChem CID: 16406524

CALCULATED PROPERTIES

• Acid pKa: 11.95358
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.11929021
• LogD (pH = 7.4): 1.6117473
• Log P: 2.4489074
• Molar Refractivity: 125.1463 cm^3
• Polarizability: 47.458958 Å^3
• Polar Surface Area: 122.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds