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

• ChemBase ID: 216085
• 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)c2c(NC1=O)c(c(cc2)C)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)NC(=O)[C@H]1C[C@H]2N([C@@]31C(=O)Nc1c3ccc(c1C)C)CCC2
• InChI: InChI=1S/C26H29N3O4/c1-4-33-24(31)17-8-10-18(11-9-17)27-23(30)21-14-19-6-5-13-29(19)26(21)20-12-7-15(2)16(3)22(20)28-25(26)32/h7-12,19,21H,4-6,13-14H2,1-3H3,(H,27,30)(H,28,32)/t19-,21+,26-/m0/s1
• InChIKey: CZPABDAHSHILDK-UTAZYMRLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271995
• PubChem CID: 16406539

CALCULATED PROPERTIES

• Acid pKa: 12.5112505
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.694711
• LogD (pH = 7.4): 3.4638126
• Log P: 4.21304
• Molar Refractivity: 128.5863 cm^3
• Polarizability: 48.01974 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