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

• ChemBase ID: 216096
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: [C@]12([C@@H](C(=O)Nc3cc(ccc3OC)OC)C[C@@H](N2)Cc2ccccc2)C(=O)Nc2c1cc(cc2)C
• Canonical SMILES: COc1ccc(c(c1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cc(C)cc1)Cc1ccccc1)OC
• InChI: InChI=1S/C28H29N3O4/c1-17-9-11-23-21(13-17)28(27(33)30-23)22(15-19(31-28)14-18-7-5-4-6-8-18)26(32)29-24-16-20(34-2)10-12-25(24)35-3/h4-13,16,19,22,31H,14-15H2,1-3H3,(H,29,32)(H,30,33)/t19-,22+,28-/m0/s1
• InChIKey: UOALODIRBVRVNZ-AZCYMXHYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272006
• PubChem CID: 16406549

CALCULATED PROPERTIES

• Acid pKa: 11.972873
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.471455
• LogD (pH = 7.4): 3.1563442
• Log P: 4.24828
• Molar Refractivity: 136.2295 cm^3
• Polarizability: 51.58653 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds