(3S,3'aR,8'aS,8'bS)-2'-(2,5-dimethoxyphenyl)-6,7-dimethyl-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]-1',2,3'-trione

• ChemBase ID: 203544
• Molecular Formular: C26H27N3O5
• Molecular Mass: 461.50968
• Monoisotopic Mass: 461.19507098
• SMILES: [C@@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc(ccc3OC)OC)[C@H]3N1CCC3)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: COc1ccc(cc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1ccc(c2C)C)OC
• InChI: InChI=1S/C26H27N3O5/c1-13-7-9-16-22(14(13)2)27-25(32)26(16)21-20(17-6-5-11-28(17)26)23(30)29(24(21)31)18-12-15(33-3)8-10-19(18)34-4/h7-10,12,17,20-21H,5-6,11H2,1-4H3,(H,27,32)/t17-,20+,21-,26+/m0/s1
• InChIKey: DNDQAQWBBUWGSB-PNOLHXSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2,5-dimethoxyphenyl)-6,7-dimethyl-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]-1',2,3'-trione
• IUPAC Traditional name: (3S,3'aR,8'aS,8'bS)-2'-(2,5-dimethoxyphenyl)-6,7-dimethyl-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-1',2,3'-trione

Database IDs

• PubChem SID: 164259454
• PubChem CID: 16400791

CALCULATED PROPERTIES

• Acid pKa: 11.4400215
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.545662
• LogD (pH = 7.4): 2.2615762
• Log P: 2.7684083
• Molar Refractivity: 125.9661 cm^3
• Polarizability: 47.99852 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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