(3S,3'aR,8'aS,8'bS)-5-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-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: 210362
• Molecular Formular: C25H22ClN3O5
• Molecular Mass: 479.91228
• Monoisotopic Mass: 479.1247985
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1C)Cl
• Canonical SMILES: Clc1cc(C)c2c(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/C25H22ClN3O5/c1-12-9-13(26)10-15-21(12)27-24(32)25(15)20-19(16-3-2-6-28(16)25)22(30)29(23(20)31)14-4-5-17-18(11-14)34-8-7-33-17/h4-5,9-11,16,19-20H,2-3,6-8H2,1H3,(H,27,32)/t16-,19+,20-,25+/m0/s1
• InChIKey: YOUOOKNJMKSFQI-KHTISZTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-5-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-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)-5-chloro-2'-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-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: 164266272
• PubChem CID: 16403258

CALCULATED PROPERTIES

• Acid pKa: 11.473064
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1664847
• LogD (pH = 7.4): 2.5380075
• Log P: 2.6875067
• Molar Refractivity: 123.7607 cm^3
• Polarizability: 47.42593 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers (8:1)
• Classification: Derivatives & analogs of Natural Compounds