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

• ChemBase ID: 216065
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: [C@]12([C@@H](C(=O)Nc3ccc(C(=O)OCC)cc3)C[C@H]3N2CCC3)C(=O)Nc2c1cc(cc2C)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3cc(C)cc1C)CCC2
• InChI: InChI=1S/C26H29N3O4/c1-4-33-24(31)17-7-9-18(10-8-17)27-23(30)21-14-19-6-5-11-29(19)26(21)20-13-15(2)12-16(3)22(20)28-25(26)32/h7-10,12-13,19,21H,4-6,11,14H2,1-3H3,(H,27,30)(H,28,32)/t19-,21+,26-/m0/s1
• InChIKey: HIYMQBNHSINOIA-UTAZYMRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271975
• PubChem CID: 16406529

CALCULATED PROPERTIES

• Acid pKa: 12.680745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6073356
• LogD (pH = 7.4): 3.381043
• Log P: 4.21304
• Molar Refractivity: 128.5863 cm^3
• Polarizability: 48.019485 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