4-[(3S,3'aR,8'aS,8'bS)-7-ethyl-1',2,3'-trioxo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl acetate

• ChemBase ID: 209539
• Molecular Formular: C26H25N3O5
• Molecular Mass: 459.4938
• Monoisotopic Mass: 459.17942092
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cccc1CC
• Canonical SMILES: CCc1cccc2c1NC(=O)[C@]12N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C26H25N3O5/c1-3-15-6-4-7-18-22(15)27-25(33)26(18)21-20(19-8-5-13-28(19)26)23(31)29(24(21)32)16-9-11-17(12-10-16)34-14(2)30/h4,6-7,9-12,19-21H,3,5,8,13H2,1-2H3,(H,27,33)/t19-,20+,21-,26+/m0/s1
• InChIKey: UHDGPGNZVLIZPB-KKPNIWNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,3'aR,8'aS,8'bS)-7-ethyl-1',2,3'-trioxo-1,2,2',3',3'a,6',7',8',8'a,8'b-decahydro-1'H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl acetate
• IUPAC Traditional name: 4-[(3S,3'aR,8'aS,8'bS)-7-ethyl-1',2,3'-trioxo-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl acetate

Database IDs

• PubChem SID: 164265449
• PubChem CID: 16402831

CALCULATED PROPERTIES

• Acid pKa: 11.476734
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36027706
• LogD (pH = 7.4): 2.0863388
• Log P: 2.622159
• Molar Refractivity: 123.7319 cm^3
• Polarizability: 47.467587 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds