(3S,3'aR,8'aS,8'bS)-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-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: 203547
• Molecular Formular: C25H23N3O5
• Molecular Mass: 445.46722
• Monoisotopic Mass: 445.16377085
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)C
• Canonical SMILES: Cc1ccc2c(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/C25H23N3O5/c1-13-4-6-16-15(11-13)25(24(31)26-16)21-20(17-3-2-8-27(17)25)22(29)28(23(21)30)14-5-7-18-19(12-14)33-10-9-32-18/h4-7,11-12,17,20-21H,2-3,8-10H2,1H3,(H,26,31)/t17-,20+,21-,25+/m0/s1
• InChIKey: HOIKFIMALMGQNA-DNBVQBCISA-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-methyl-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-methyl-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: 164259457
• PubChem CID: 16400793

CALCULATED PROPERTIES

• Acid pKa: 11.4869
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.22859311
• LogD (pH = 7.4): 1.5089523
• Log P: 2.083462
• Molar Refractivity: 118.9559 cm^3
• Polarizability: 45.5172 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds