(3R,3'R,5'R)-N-benzyl-2-oxo-5'-(propan-2-yl)-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide hydrochloride

• ChemBase ID: 224836
• Molecular Formular: C22H26ClN3O2
• Molecular Mass: 399.91374
• Monoisotopic Mass: 399.17135477
• SMILES: [C@@]12([C@H](C(=O)NCc3ccccc3)C[C@@H](N1)C(C)C)C(=O)Nc1c2cccc1.Cl
• Canonical SMILES: CC([C@H]1C[C@H]([C@]2(N1)C(=O)Nc1c2cccc1)C(=O)NCc1ccccc1)C.Cl
• InChI: InChI=1S/C22H25N3O2.ClH/c1-14(2)19-12-17(20(26)23-13-15-8-4-3-5-9-15)22(25-19)16-10-6-7-11-18(16)24-21(22)27;/h3-11,14,17,19,25H,12-13H2,1-2H3,(H,23,26)(H,24,27);1H/t17-,19+,22-;/m0./s1
• InChIKey: GKCUKXYZZGJSEO-JBHCIAEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'R,5'R)-N-benzyl-2-oxo-5'-(propan-2-yl)-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide hydrochloride
• IUPAC Traditional name: (3R,3'R,5'R)-N-benzyl-5'-isopropyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide hydrochloride

Database IDs

• PubChem SID: 164280746
• PubChem CID: 71753325

CALCULATED PROPERTIES

• Acid pKa: 12.510797
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.12035103
• LogD (pH = 7.4): 1.7600784
• Log P: 2.9882746
• Molar Refractivity: 105.6927 cm^3
• Polarizability: 40.80573 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds