(3S,3'aR,8'aS,8'bS)-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethyl-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: 209809
• 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)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: O=C1N(c2ccc3c(c2)OCCO3)C(=O)[C@H]2[C@@H]1[C@]1(C(=O)Nc3c1ccc(c3C)C)N1[C@H]2CCC1
• InChI: InChI=1S/C26H25N3O5/c1-13-5-7-16-22(14(13)2)27-25(32)26(16)21-20(17-4-3-9-28(17)26)23(30)29(24(21)31)15-6-8-18-19(12-15)34-11-10-33-18/h5-8,12,17,20-21H,3-4,9-11H2,1-2H3,(H,27,32)/t17-,20+,21-,26+/m0/s1
• InChIKey: GZKPHPQAXMDRIN-PNOLHXSVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-dimethyl-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)-6,7-dimethyl-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: 164265719
• PubChem CID: 16402971

CALCULATED PROPERTIES

• Acid pKa: 11.478806
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.28798583
• LogD (pH = 7.4): 2.024845
• Log P: 2.5968833
• Molar Refractivity: 123.9971 cm^3
• Polarizability: 47.277855 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