ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-methyl-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]benzoate

• ChemBase ID: 203747
• 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(C(=O)OCC)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)C
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(C)cc2
• InChI: InChI=1S/C26H25N3O5/c1-3-34-24(32)15-7-9-16(10-8-15)29-22(30)20-19-5-4-12-28(19)26(21(20)23(29)31)17-13-14(2)6-11-18(17)27-25(26)33/h6-11,13,19-21H,3-5,12H2,1-2H3,(H,27,33)/t19-,20+,21-,26+/m0/s1
• InChIKey: WUDDWQYMJXMPJB-KKPNIWNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-methyl-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]benzoate
• IUPAC Traditional name: ethyl 4-[(3S,3'aR,8'aS,8'bS)-5-methyl-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]benzoate

Database IDs

• PubChem SID: 164259657
• PubChem CID: 16400907

CALCULATED PROPERTIES

• Acid pKa: 11.479845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64902
• LogD (pH = 7.4): 2.3797746
• Log P: 2.9306145
• Molar Refractivity: 124.7724 cm^3
• Polarizability: 47.460945 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds