(3S,3'aR,8'aS,8'bS)-2'-benzyl-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: 200647
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)Cc3ccccc3)[C@H]3N1CCC3)C(=O)N(c1c2cccc1)CC
• Canonical SMILES: CCN1c2ccccc2[C@@]2(C1=O)N1CCC[C@H]1[C@@H]1[C@H]2C(=O)N(C1=O)Cc1ccccc1
• InChI: InChI=1S/C25H25N3O3/c1-2-26-18-12-7-6-11-17(18)25(24(26)31)21-20(19-13-8-14-28(19)25)22(29)27(23(21)30)15-16-9-4-3-5-10-16/h3-7,9-12,19-21H,2,8,13-15H2,1H3/t19-,20+,21-,25+/m0/s1
• InChIKey: SSKZODUQLBCJAM-UGCAPWQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-benzyl-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'-benzyl-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: 164256557
• PubChem CID: 1758457

CALCULATED PROPERTIES

• Acid pKa: 14.207666
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.24842343
• LogD (pH = 7.4): 1.5249887
• Log P: 2.3442967
• Molar Refractivity: 115.6568 cm^3
• Polarizability: 44.943707 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds