(3S,3'aR,8'aS,8'bS)-2'-(2,5-dimethoxyphenyl)-7-ethyl-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: 210650
• Molecular Formular: C26H27N3O5
• Molecular Mass: 461.50968
• Monoisotopic Mass: 461.19507098
• SMILES: N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cccc1CC)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cccc2CC)OC
• InChI: InChI=1S/C26H27N3O5/c1-4-14-7-5-8-16-22(14)27-25(32)26(16)21-20(17-9-6-12-28(17)26)23(30)29(24(21)31)18-13-15(33-2)10-11-19(18)34-3/h5,7-8,10-11,13,17,20-21H,4,6,9,12H2,1-3H3,(H,27,32)/t17-,20+,21-,26+/m0/s1
• InChIKey: IPEIOLOHOWPCEO-PNOLHXSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2,5-dimethoxyphenyl)-7-ethyl-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)-7-ethyl-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: 164266560
• PubChem CID: 16403416

CALCULATED PROPERTIES

• Acid pKa: 11.435643
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.533452
• LogD (pH = 7.4): 2.2330751
• Log P: 2.6995556
• Molar Refractivity: 125.5259 cm^3
• Polarizability: 48.073273 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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