(3S,3'aR,8'aS,8'bS)-5-ethyl-2'-(4-methyl-3-nitrophenyl)-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: 212493
• Molecular Formular: C25H24N4O5
• Molecular Mass: 460.48186
• Monoisotopic Mass: 460.17466989
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc([N+](=O)[O-])c(cc3)C)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)CC
• Canonical SMILES: CCc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C25H24N4O5/c1-3-14-7-9-17-16(11-14)25(24(32)26-17)21-20(18-5-4-10-27(18)25)22(30)28(23(21)31)15-8-6-13(2)19(12-15)29(33)34/h6-9,11-12,18,20-21H,3-5,10H2,1-2H3,(H,26,32)/t18-,20+,21-,25+/m0/s1
• InChIKey: UDGNBLFELYPSCF-BINBFKAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-5-ethyl-2'-(4-methyl-3-nitrophenyl)-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)-5-ethyl-2'-(4-methyl-3-nitrophenyl)-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: 164268403
• PubChem CID: 16404491

CALCULATED PROPERTIES

• Acid pKa: 11.483008
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3178132
• LogD (pH = 7.4): 3.01268
• Log P: 3.4683037
• Molar Refractivity: 124.9654 cm^3
• Polarizability: 46.68653 Å^3
• Polar Surface Area: 115.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds