(3S,3'aR,8'aS,8'bS)-2'-(2,5-dimethoxyphenyl)-1-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: 198513
• 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)C(=O)N(c1c2cccc1)CC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)N(c2c1cccc2)CC)OC
• InChI: InChI=1S/C26H27N3O5/c1-4-27-17-9-6-5-8-16(17)26(25(27)32)22-21(18-10-7-13-28(18)26)23(30)29(24(22)31)19-14-15(33-2)11-12-20(19)34-3/h5-6,8-9,11-12,14,18,21-22H,4,7,10,13H2,1-3H3/t18-,21+,22-,26+/m0/s1
• InChIKey: ZUZTXVINGICUBZ-GDNALLQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254423
• PubChem CID: 1802583

CALCULATED PROPERTIES

• Acid pKa: 11.468164
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.40022543
• LogD (pH = 7.4): 1.3472302
• Log P: 1.9624395
• Molar Refractivity: 123.7482 cm^3
• Polarizability: 48.14807 Å^3
• Polar Surface Area: 79.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds