(3R,3'S,5'R)-5'-benzyl-N-(4-methoxyphenyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase ID: 215888
• Molecular Formular: C26H25N3O3
• Molecular Mass: 427.495
• Monoisotopic Mass: 427.18959168
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(cc3)OC)C[C@@H](N2)Cc2ccccc2)C(=O)Nc2c1cccc2
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C26H25N3O3/c1-32-20-13-11-18(12-14-20)27-24(30)22-16-19(15-17-7-3-2-4-8-17)29-26(22)21-9-5-6-10-23(21)28-25(26)31/h2-14,19,22,29H,15-16H2,1H3,(H,27,30)(H,28,31)/t19-,22+,26-/m0/s1
• InChIKey: GAPVBHBNQIVAFM-WSNOQYBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,5'R)-5'-benzyl-N-(4-methoxyphenyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC Traditional name: (3R,3'S,5'R)-5'-benzyl-N-(4-methoxyphenyl)-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

Database IDs

• PubChem SID: 164271798
• PubChem CID: 16406408

CALCULATED PROPERTIES

• Acid pKa: 12.505484
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1313016
• LogD (pH = 7.4): 2.8220222
• Log P: 3.8925297
• Molar Refractivity: 124.7251 cm^3
• Polarizability: 47.305424 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds