(3S,3'S,4'R,5'S)-4'-benzoyl-5'-methyl-3'-phenyl-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-2-one

• ChemBase ID: 194022
• Molecular Formular: C25H22N2O2
• Molecular Mass: 382.45438
• Monoisotopic Mass: 382.16812795
• SMILES: [C@]12(C(=O)Nc3c2cccc3)N[C@H]([C@@H]([C@H]1c1ccccc1)C(=O)c1ccccc1)C
• Canonical SMILES: C[C@@H]1N[C@]2([C@@H]([C@H]1C(=O)c1ccccc1)c1ccccc1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C25H22N2O2/c1-16-21(23(28)18-12-6-3-7-13-18)22(17-10-4-2-5-11-17)25(27-16)19-14-8-9-15-20(19)26-24(25)29/h2-16,21-22,27H,1H3,(H,26,29)/t16-,21-,22+,25+/m0/s1
• InChIKey: OAYJGVAWFFIKCD-MNLLTBBVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'S,4'R,5'S)-4'-benzoyl-5'-methyl-3'-phenyl-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-2-one
• IUPAC Traditional name: (3S,3'S,4'R,5'S)-4'-benzoyl-5'-methyl-3'-phenyl-1H-spiro[indole-3,2'-pyrrolidine]-2-one

Database IDs

• PubChem SID: 164249932
• PubChem CID: 7082662

CALCULATED PROPERTIES

• Acid pKa: 12.512661
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3978481
• LogD (pH = 7.4): 3.0663824
• Log P: 4.212589
• Molar Refractivity: 113.7493 cm^3
• Polarizability: 43.74038 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds