ethyl 4-{[(3R,3'S,5'S)-7-methyl-5'-(2-methylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate

• ChemBase ID: 216108
• Molecular Formular: C26H31N3O4
• Molecular Mass: 449.54204
• Monoisotopic Mass: 449.23145649
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@@H](N2)CC(C)C)C(=O)Nc2c1cccc2C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@@H](N[C@@]21C(=O)Nc1c2cccc1C)CC(C)C
• InChI: InChI=1S/C26H31N3O4/c1-5-33-24(31)17-9-11-18(12-10-17)27-23(30)21-14-19(13-15(2)3)29-26(21)20-8-6-7-16(4)22(20)28-25(26)32/h6-12,15,19,21,29H,5,13-14H2,1-4H3,(H,27,30)(H,28,32)/t19-,21+,26-/m0/s1
• InChIKey: HDZYWSWSMAQIHL-UTAZYMRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(3R,3'S,5'S)-7-methyl-5'-(2-methylpropyl)-2-oxo-1,2-dihydrospiro[indole-3,2'-pyrrolidine]-3'-yl]amido}benzoate
• IUPAC Traditional name: ethyl 4-[(3R,3'S,5'S)-7-methyl-5'-(2-methylpropyl)-2-oxo-1H-spiro[indole-3,2'-pyrrolidine]-3'-ylamido]benzoate

Database IDs

• PubChem SID: 164272018
• PubChem CID: 16406558

CALCULATED PROPERTIES

• Acid pKa: 12.510819
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6842059
• LogD (pH = 7.4): 3.3413541
• Log P: 4.521691
• Molar Refractivity: 129.1316 cm^3
• Polarizability: 48.821873 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