(3S,3'aR,8'aS,8'bS)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 199669
• Molecular Formular: C24H20BrN3O5
• Molecular Mass: 510.3367
• Monoisotopic Mass: 509.05863276
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)Br
• Canonical SMILES: Brc1ccc2c(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/C24H20BrN3O5/c25-12-3-5-15-14(10-12)24(23(31)26-15)20-19(16-2-1-7-27(16)24)21(29)28(22(20)30)13-4-6-17-18(11-13)33-9-8-32-17/h3-6,10-11,16,19-20H,1-2,7-9H2,(H,26,31)/t16-,19+,20-,24+/m0/s1
• InChIKey: KNXKVPINDROMLS-MDTICMOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-5-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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-bromo-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-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: 164255579
• PubChem CID: 16399448

CALCULATED PROPERTIES

• Log P: 2.3387933
• Molar Refractivity: 121.5375 cm^3
• Polarizability: 46.60848 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false
• Acid pKa: 11.463331
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.307636
• LogD (pH = 7.4): 2.2881932

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds