(3'aR,8'bS)-2'-butyl-6,7-dimethyl-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: 219804
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C12([C@H]3[C@H](C(=O)N(C3=O)CCCC)C3N1CCC3)c1c(NC2=O)c(c(cc1)C)C
• Canonical SMILES: CCCCN1C(=O)[C@H]2[C@@H](C1=O)C1(N3C2CCC3)C(=O)Nc2c1ccc(c2C)C
• InChI: InChI=1S/C22H27N3O3/c1-4-5-10-24-19(26)16-15-7-6-11-25(15)22(17(16)20(24)27)14-9-8-12(2)13(3)18(14)23-21(22)28/h8-9,15-17H,4-7,10-11H2,1-3H3,(H,23,28)/t15?,16-,17+,22?/m1/s1
• InChIKey: PCCPNCHLBHQKNC-IZCOPSDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3'aR,8'bS)-2'-butyl-6,7-dimethyl-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: (3'aR,8'bS)-2'-butyl-6,7-dimethyl-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: 164275714
• PubChem CID: 17571690

CALCULATED PROPERTIES

• Acid pKa: 12.606636
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30551127
• LogD (pH = 7.4): 2.066773
• Log P: 2.7496915
• Molar Refractivity: 107.1357 cm^3
• Polarizability: 40.73386 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds