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

• ChemBase ID: 218711
• Molecular Formular: C24H25N3O4
• Molecular Mass: 419.473
• Monoisotopic Mass: 419.1845063
• SMILES: [C@@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cccc1)CCC2
• InChI: InChI=1S/C24H25N3O4/c1-2-31-22(29)15-9-11-16(12-10-15)25-21(28)19-14-17-6-5-13-27(17)24(19)18-7-3-4-8-20(18)26-23(24)30/h3-4,7-12,17,19H,2,5-6,13-14H2,1H3,(H,25,28)(H,26,30)/t17-,19+,24-/m0/s1
• InChIKey: RKQZVYFIUMOCFC-PDOGEWKWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274621
• PubChem CID: 7097631

CALCULATED PROPERTIES

• Acid pKa: 12.417372
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7185844
• LogD (pH = 7.4): 2.4826934
• Log P: 3.186197
• Molar Refractivity: 118.5039 cm^3
• Polarizability: 44.494095 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds