(3S,3'aR,8'aS,8'bS)-5-ethyl-2'-(5-methoxy-2-methyl-4-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: 213182
• Molecular Formular: C26H26N4O6
• Molecular Mass: 490.50784
• Monoisotopic Mass: 490.18523457
• SMILES: N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cc(cc1)CC)c1cc(c([N+](=O)[O-])cc1C)OC
• Canonical SMILES: CCc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1cc(OC)c(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C26H26N4O6/c1-4-14-7-8-16-15(11-14)26(25(33)27-16)22-21(17-6-5-9-28(17)26)23(31)29(24(22)32)18-12-20(36-3)19(30(34)35)10-13(18)2/h7-8,10-12,17,21-22H,4-6,9H2,1-3H3,(H,27,33)/t17-,21+,22-,26+/m0/s1
• InChIKey: JXJJMGSQELOSHD-OFCWLIIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-5-ethyl-2'-(5-methoxy-2-methyl-4-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'-(5-methoxy-2-methyl-4-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: 164269092
• PubChem CID: 16404904

CALCULATED PROPERTIES

• Acid pKa: 11.474354
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1392795
• LogD (pH = 7.4): 2.8405752
• Log P: 3.3106325
• Molar Refractivity: 131.4286 cm^3
• Polarizability: 49.230724 Å^3
• Polar Surface Area: 124.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds