(3S,3'aR,8'aS,8'bS)-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-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: 208083
• Molecular Formular: C26H25N3O5
• Molecular Mass: 459.4938
• Monoisotopic Mass: 459.17942092
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[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)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H25N3O5/c1-2-14-5-7-17-16(12-14)26(25(32)27-17)22-21(18-4-3-9-28(18)26)23(30)29(24(22)31)15-6-8-19-20(13-15)34-11-10-33-19/h5-8,12-13,18,21-22H,2-4,9-11H2,1H3,(H,27,32)/t18-,21+,22-,26+/m0/s1
• InChIKey: JOYCKYFTBWLRKL-GDNALLQQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-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'-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethyl-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: 164263993
• PubChem CID: 16402075

CALCULATED PROPERTIES

• Acid pKa: 11.48537
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.28943253
• LogD (pH = 7.4): 2.0096364
• Log P: 2.5280306
• Molar Refractivity: 123.5569 cm^3
• Polarizability: 47.3514 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds