4,4-dimethyl-3',5',6',10'b-tetrahydro-2'H-spiro[cyclohexane-1,1'-pyrrolo[2,1-a]isoquinoline]-2,3',6-trione

• ChemBase ID: 182053
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C12(C3N(C(=O)C2)CCc2c3cccc2)C(=O)CC(CC1=O)(C)C
• Canonical SMILES: O=C1CC2(C3N1CCc1c3cccc1)C(=O)CC(CC2=O)(C)C
• InChI: InChI=1S/C19H21NO3/c1-18(2)9-14(21)19(15(22)10-18)11-16(23)20-8-7-12-5-3-4-6-13(12)17(19)20/h3-6,17H,7-11H2,1-2H3
• InChIKey: XWJSSKCWMVQYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4-dimethyl-3',5',6',10'b-tetrahydro-2'H-spiro[cyclohexane-1,1'-pyrrolo[2,1-a]isoquinoline]-2,3',6-trione
• IUPAC Traditional name: 4,4-dimethyl-2',5',6',10'b-tetrahydrospiro[cyclohexane-1,1'-pyrrolo[2,1-a]isoquinoline]-2,3',6-trione

Database IDs

• PubChem SID: 164237963
• PubChem CID: 3734236

CALCULATED PROPERTIES

• Acid pKa: 19.26995
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3336487
• LogD (pH = 7.4): 2.3336487
• Log P: 2.3336487
• Molar Refractivity: 86.0276 cm^3
• Polarizability: 33.433918 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds