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

• ChemBase ID: 215862
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: [C@@]12([C@@H](C(=O)Nc3ccc(cc3)OC)C[C@@H](N1)C(C)C)C(=O)Nc1c2cccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)C(C)C
• InChI: InChI=1S/C22H25N3O3/c1-13(2)19-12-17(20(26)23-14-8-10-15(28-3)11-9-14)22(25-19)16-6-4-5-7-18(16)24-21(22)27/h4-11,13,17,19,25H,12H2,1-3H3,(H,23,26)(H,24,27)/t17-,19-,22+/m1/s1
• InChIKey: BWMWDILTYRIHGP-JUXOCIIHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271772
• PubChem CID: 7097418

CALCULATED PROPERTIES

• Acid pKa: 12.506099
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.25608376
• LogD (pH = 7.4): 1.8960007
• Log P: 3.1236985
• Molar Refractivity: 109.1017 cm^3
• Polarizability: 41.46927 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds