(3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5'-(1-hydroxyethyl)-7-methyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide

• ChemBase ID: 216053
• Molecular Formular: C23H27N3O5
• Molecular Mass: 425.47758
• Monoisotopic Mass: 425.19507098
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)C(O)C)C(=O)Nc2c1cccc2C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1C)C(O)C)OC
• InChI: InChI=1S/C23H27N3O5/c1-12-6-5-7-15-20(12)25-22(29)23(15)16(11-17(26-23)13(2)27)21(28)24-18-10-14(30-3)8-9-19(18)31-4/h5-10,13,16-17,26-27H,11H2,1-4H3,(H,24,28)(H,25,29)/t13?,16-,17-,23+/m1/s1
• InChIKey: NRVIXZWDGPUGHO-ZKLRCCQSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5'-(1-hydroxyethyl)-7-methyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-carboxamide
• IUPAC Traditional name: (3R,3'S,5'R)-N-(2,5-dimethoxyphenyl)-5'-(1-hydroxyethyl)-7-methyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-carboxamide

Database IDs

• PubChem SID: 164271963
• PubChem CID: 16406521

CALCULATED PROPERTIES

• Acid pKa: 11.947657
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.4105591
• LogD (pH = 7.4): 1.3175278
• Log P: 1.9616185
• Molar Refractivity: 117.573 cm^3
• Polarizability: 44.556107 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds