ethyl 4-{[(2'S,3R,7'aS)-5-bromo-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-yl]amido}benzoate

• ChemBase ID: 216039
• Molecular Formular: C24H24BrN3O4
• Molecular Mass: 498.36906
• Monoisotopic Mass: 497.09501826
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@H]3N2CCC3)C(=O)Nc2c1cc(cc2)Br
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cc(Br)cc1)CCC2
• InChI: InChI=1S/C24H24BrN3O4/c1-2-32-22(30)14-5-8-16(9-6-14)26-21(29)19-13-17-4-3-11-28(17)24(19)18-12-15(25)7-10-20(18)27-23(24)31/h5-10,12,17,19H,2-4,11,13H2,1H3,(H,26,29)(H,27,31)/t17-,19+,24-/m0/s1
• InChIKey: ZUIHXLLPHLNXMI-PDOGEWKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[(2'S,3R,7'aS)-5-bromo-2-oxo-1,1',2,2',5',6',7',7'a-octahydrospiro[indole-3,3'-pyrrolizine]-2'-yl]amido}benzoate
• IUPAC Traditional name: ethyl 4-[(2'S,3R,7'aS)-5-bromo-2-oxo-1',2',5',6',7',7'a-hexahydro-1H-spiro[indole-3,3'-pyrrolizine]-2'-ylamido]benzoate

Database IDs

• PubChem SID: 164271949
• PubChem CID: 16406512

CALCULATED PROPERTIES

• Molar Refractivity: 126.1267 cm^3
• Polarizability: 47.286312 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.381661
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7484317
• LogD (pH = 7.4): 3.8790684
• Log P: 3.9549496

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds