ethyl 4-{[(3R,3'S,5'R)-5'-benzyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate

• ChemBase ID: 216036
• Molecular Formular: C28H27N3O4
• Molecular Mass: 469.53168
• Monoisotopic Mass: 469.20015636
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)Cc2ccccc2)C(=O)Nc2c1cccc2
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1)Cc1ccccc1
• InChI: InChI=1S/C28H27N3O4/c1-2-35-26(33)19-12-14-20(15-13-19)29-25(32)23-17-21(16-18-8-4-3-5-9-18)31-28(23)22-10-6-7-11-24(22)30-27(28)34/h3-15,21,23,31H,2,16-17H2,1H3,(H,29,32)(H,30,34)/t21-,23+,28-/m0/s1
• InChIKey: FFOALPJGGMCZEU-ZCUZBQTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(3R,3'S,5'R)-5'-benzyl-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate
• IUPAC Traditional name: ethyl 4-[(3R,3'S,5'R)-5'-benzyl-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-ylamido]benzoate

Database IDs

• PubChem SID: 164271946
• PubChem CID: 16406509

CALCULATED PROPERTIES

• Acid pKa: 12.425177
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6492581
• LogD (pH = 7.4): 3.3399777
• Log P: 4.4104857
• Molar Refractivity: 135.0358 cm^3
• Polarizability: 51.047054 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds