3',5',6',10'b-tetrahydro-2'H-spiro[cyclohexane-1,1'-pyrrolo[2,1-a]isoquinoline]-2,3',6-trione

• ChemBase ID: 181586
• Molecular Formular: C17H17NO3
• Molecular Mass: 283.32178
• Monoisotopic Mass: 283.12084341
• SMILES: C12(C3N(C(=O)C1)CCc1c3cccc1)C(=O)CCCC2=O
• Canonical SMILES: O=C1CC2(C3N1CCc1c3cccc1)C(=O)CCCC2=O
• InChI: InChI=1S/C17H17NO3/c19-13-6-3-7-14(20)17(13)10-15(21)18-9-8-11-4-1-2-5-12(11)16(17)18/h1-2,4-5,16H,3,6-10H2
• InChIKey: CUGRVPNFQRXLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',5',6',10'b-tetrahydro-2'H-spiro[cyclohexane-1,1'-pyrrolo[2,1-a]isoquinoline]-2,3',6-trione
• IUPAC Traditional name: 2',5',6',10'b-tetrahydrospiro[cyclohexane-1,1'-pyrrolo[2,1-a]isoquinoline]-2,3',6-trione

Database IDs

• PubChem SID: 164237496
• PubChem CID: 4681700

CALCULATED PROPERTIES

• Acid pKa: 18.285147
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7465824
• LogD (pH = 7.4): 1.7465825
• Log P: 1.7465825
• Molar Refractivity: 77.0039 cm^3
• Polarizability: 29.757643 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds