(3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5-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: 203671
• Molecular Formular: C24H21N3O5
• Molecular Mass: 431.44064
• Monoisotopic Mass: 431.14812079
• SMILES: [C@]12([C@H]3[C@H](C(=O)N(C3=O)c3cc4c(OCO4)cc3)[C@H]3N1CCC3)C(=O)Nc1c2cc(cc1)C
• Canonical SMILES: Cc1ccc2c(c1)[C@@]1(C(=O)N2)N2CCC[C@H]2[C@@H]2[C@H]1C(=O)N(C2=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H21N3O5/c1-12-4-6-15-14(9-12)24(23(30)25-15)20-19(16-3-2-8-26(16)24)21(28)27(22(20)29)13-5-7-17-18(10-13)32-11-31-17/h4-7,9-10,16,19-20H,2-3,8,11H2,1H3,(H,25,30)/t16-,19+,20-,24+/m0/s1
• InChIKey: GYKFICCLCYUNRY-MDTICMOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,3'aR,8'aS,8'bS)-2'-(2H-1,3-benzodioxol-5-yl)-5-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)-2'-(2H-1,3-benzodioxol-5-yl)-5-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: 164259581
• PubChem CID: 16400860

CALCULATED PROPERTIES

• Acid pKa: 11.486403
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.11052402
• LogD (pH = 7.4): 1.6253048
• Log P: 2.193563
• Molar Refractivity: 113.7654 cm^3
• Polarizability: 43.680553 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