4-[(3S,3'aR,8'aS,8'bS)-7-chloro-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: 208948
• Molecular Formular: C25H22ClN3O5
• Molecular Mass: 479.91228
• Monoisotopic Mass: 479.1247985
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1Cl)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)cc2Cl
• InChI: InChI=1S/C25H22ClN3O5/c1-12-10-16-21(17(26)11-12)27-24(33)25(16)20-19(18-4-3-9-28(18)25)22(31)29(23(20)32)14-5-7-15(8-6-14)34-13(2)30/h5-8,10-11,18-20H,3-4,9H2,1-2H3,(H,27,33)/t18-,19+,20-,25+/m0/s1
• InChIKey: DGTRJJFOMZCNTP-PBQROFAYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,3'aR,8'aS,8'bS)-7-chloro-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)-7-chloro-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: 164264858
• PubChem CID: 16402514

CALCULATED PROPERTIES

• Acid pKa: 11.281852
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2492191
• LogD (pH = 7.4): 2.6285458
• Log P: 2.781635
• Molar Refractivity: 123.9357 cm^3
• Polarizability: 47.5545 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers (6:1)
• Classification: Derivatives & analogs of Natural Compounds