4-[(3S,3'aR,8'aS,8'bS)-1-ethyl-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]phenyl acetate

• ChemBase ID: 198636
• Molecular Formular: C26H25N3O5
• Molecular Mass: 459.4938
• Monoisotopic Mass: 459.17942092
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3ccc(OC(=O)C)cc3)[C@H]3N1CCC3)C(=O)N(c1c2cccc1)CC
• Canonical SMILES: CCN1c2ccccc2[C@@]2(C1=O)N1CCC[C@H]1[C@@H]1[C@H]2C(=O)N(C1=O)c1ccc(cc1)OC(=O)C
• InChI: InChI=1S/C26H25N3O5/c1-3-27-19-8-5-4-7-18(19)26(25(27)33)22-21(20-9-6-14-28(20)26)23(31)29(24(22)32)16-10-12-17(13-11-16)34-15(2)30/h4-5,7-8,10-13,20-22H,3,6,9,14H2,1-2H3/t20-,21+,22-,26+/m0/s1
• InChIKey: YAINMRPRKATJFM-IMIIHFCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3S,3'aR,8'aS,8'bS)-1-ethyl-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]phenyl acetate
• IUPAC Traditional name: 4-[(3S,3'aR,8'aS,8'bS)-1-ethyl-1',2,3'-trioxo-3'a,6',7',8',8'a,8'b-hexahydrospiro[indole-3,4'-pyrrolo[3,4-a]pyrrolizine]-2'-yl]phenyl acetate

Database IDs

• PubChem SID: 164254546
• PubChem CID: 1753013

CALCULATED PROPERTIES

• Acid pKa: 11.513648
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.57088405
• LogD (pH = 7.4): 1.19078
• Log P: 1.885043
• Molar Refractivity: 121.9542 cm^3
• Polarizability: 47.54222 Å^3
• Polar Surface Area: 87.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds