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]phenyl acetate

• ChemBase ID: 199691
• Molecular Formular: C25H23N3O5
• Molecular Mass: 445.46722
• Monoisotopic Mass: 445.16377085
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)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)cc2
• InChI: InChI=1S/C25H23N3O5/c1-13-5-10-18-17(12-13)25(24(32)26-18)21-20(19-4-3-11-27(19)25)22(30)28(23(21)31)15-6-8-16(9-7-15)33-14(2)29/h5-10,12,19-21H,3-4,11H2,1-2H3,(H,26,32)/t19-,20+,21-,25+/m0/s1
• InChIKey: QIFJRSYJVPXERO-UGCAPWQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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]phenyl acetate
• IUPAC Traditional name: 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]phenyl acetate

Database IDs

• PubChem SID: 164255601
• PubChem CID: 16399456

CALCULATED PROPERTIES

• Acid pKa: 11.48971
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14385375
• LogD (pH = 7.4): 1.5956678
• Log P: 2.1775904
• Molar Refractivity: 119.1309 cm^3
• Polarizability: 45.6321 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds