methyl 2-[(3S,3'aR,8'aS,8'bS)-5-chloro-7-methyl-1',2,3'-trioxo-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]-2'-yl]benzoate

• ChemBase ID: 210818
• Molecular Formular: C25H22ClN3O5
• Molecular Mass: 479.91228
• Monoisotopic Mass: 479.1247985
• SMILES: N1(C(=O)[C@H]2[C@@]3(N4[C@H]([C@H]2C1=O)CCC4)C(=O)Nc1c3cc(cc1C)Cl)c1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2[C@@H](C1=O)[C@@]1(N3[C@H]2CCC3)C(=O)Nc2c1cc(Cl)cc2C
• InChI: InChI=1S/C25H22ClN3O5/c1-12-10-13(26)11-15-20(12)27-24(33)25(15)19-18(17-8-5-9-28(17)25)21(30)29(22(19)31)16-7-4-3-6-14(16)23(32)34-2/h3-4,6-7,10-11,17-19H,5,8-9H2,1-2H3,(H,27,33)/t17-,18+,19-,25+/m0/s1
• InChIKey: GOKPXCCYFJPWCT-WKGYELDXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(3S,3'aR,8'aS,8'bS)-5-chloro-7-methyl-1',2,3'-trioxo-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]-2'-yl]benzoate
• IUPAC Traditional name: methyl 2-[(3S,3'aR,8'aS,8'bS)-5-chloro-7-methyl-1',2,3'-trioxo-3'a,6',7',8',8'a,8'b-hexahydro-1H-spiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]benzoate

Database IDs

• PubChem SID: 164266728
• PubChem CID: 16403505

CALCULATED PROPERTIES

• Acid pKa: 11.447385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7420659
• LogD (pH = 7.4): 3.0524118
• Log P: 3.1778512
• Molar Refractivity: 124.8286 cm^3
• Polarizability: 47.535336 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds