(3S,3'aR,8'aS,8'bS)-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 201772
• Molecular Formular: C24H21N3O5
• Molecular Mass: 431.44064
• Monoisotopic Mass: 431.14812079
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cccc1
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCCO3)C(=O)[C@@H]2[C@H]1[C@@H]1CCCN1[C@]12C(=O)Nc2c1cccc2
• InChI: InChI=1S/C24H21N3O5/c28-21-19-16-6-3-9-26(16)24(14-4-1-2-5-15(14)25-23(24)30)20(19)22(29)27(21)13-7-8-17-18(12-13)32-11-10-31-17/h1-2,4-5,7-8,12,16,19-20H,3,6,9-11H2,(H,25,30)/t16-,19+,20-,24+/m0/s1
• InChIKey: GNHWIJRBWFZPSH-MDTICMOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 164257682
• PubChem CID: 16399925

CALCULATED PROPERTIES

• Acid pKa: 11.468739
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67169374
• LogD (pH = 7.4): 1.0492985
• Log P: 1.5700406
• Molar Refractivity: 113.9147 cm^3
• Polarizability: 43.758186 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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