(3R,3'S,5'R)-5'-benzyl-N-(5-chloro-2-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase ID: 216090
• Molecular Formular: C28H28ClN3O3
• Molecular Mass: 489.99322
• Monoisotopic Mass: 489.18191945
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)Cl)C[C@@H](N2)Cc2ccccc2)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: COc1ccc(cc1NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1C)Cc1ccccc1)Cl
• InChI: InChI=1S/C28H28ClN3O3/c1-16-11-17(2)25-21(12-16)28(27(34)31-25)22(15-20(32-28)13-18-7-5-4-6-8-18)26(33)30-23-14-19(29)9-10-24(23)35-3/h4-12,14,20,22,32H,13,15H2,1-3H3,(H,30,33)(H,31,34)/t20-,22+,28-/m0/s1
• InChIKey: ACYBQSBJXJYONJ-PGKWVRKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,5'R)-5'-benzyl-N-(5-chloro-2-methoxyphenyl)-5,7-dimethyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC Traditional name: (3R,3'S,5'R)-5'-benzyl-N-(5-chloro-2-methoxyphenyl)-5,7-dimethyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

Database IDs

• PubChem SID: 164272000
• PubChem CID: 16406544

CALCULATED PROPERTIES

• Acid pKa: 12.041363
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.725349
• LogD (pH = 7.4): 4.4014864
• Log P: 5.523417
• Molar Refractivity: 139.6123 cm^3
• Polarizability: 52.694412 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds