(3R,3'S,5'R)-5'-(carbamoylmethyl)-N-(2,5-dimethoxyphenyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase ID: 217121
• Molecular Formular: C22H24N4O5
• Molecular Mass: 424.44976
• Monoisotopic Mass: 424.17466989
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)CC(=O)N)C(=O)Nc2c1cccc2
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)CC(=O)N)OC
• InChI: InChI=1S/C22H24N4O5/c1-30-13-7-8-18(31-2)17(11-13)24-20(28)15-9-12(10-19(23)27)26-22(15)14-5-3-4-6-16(14)25-21(22)29/h3-8,11-12,15,26H,9-10H2,1-2H3,(H2,23,27)(H,24,28)(H,25,29)/t12-,15-,22+/m1/s1
• InChIKey: UXWPPWWVDNSBIL-SIMDFCGZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273031
• PubChem CID: 16407244

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.17167367
• Log P: 0.62977755
• Molar Refractivity: 114.4269 cm^3
• Polarizability: 43.401737 Å^3
• Polar Surface Area: 131.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.922873
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.5103588

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds