4-[(3S,3'aR,8'aS,8'bS)-5,7-dimethyl-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: 203848
• 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)Nc1c2cc(cc1C)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(C)cc2C
• InChI: InChI=1S/C26H25N3O5/c1-13-11-14(2)22-18(12-13)26(25(33)27-22)21-20(19-5-4-10-28(19)26)23(31)29(24(21)32)16-6-8-17(9-7-16)34-15(3)30/h6-9,11-12,19-21H,4-5,10H2,1-3H3,(H,27,33)/t19-,20+,21-,26+/m0/s1
• InChIKey: NSFCZYVYLZWZDW-KKPNIWNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,3'aR,8'aS,8'bS)-5,7-dimethyl-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)-5,7-dimethyl-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: 164259758
• PubChem CID: 16400964

CALCULATED PROPERTIES

• Acid pKa: 11.49609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28020945
• LogD (pH = 7.4): 2.0356967
• Log P: 2.691012
• Molar Refractivity: 124.1721 cm^3
• Polarizability: 47.39275 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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