7'-methyl-4'-azaspiro[cyclohexane-1,5'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(12'),8',10'-triene-2',3'-dione

• ChemBase ID: 60676
• Molecular Formular: C17H19NO2
• Molecular Mass: 269.33826
• Monoisotopic Mass: 269.14157885
• SMILES: N12C(=O)C(=O)c3c1c(C(CC12CCCCC1)C)ccc3
• Canonical SMILES: CC1CC2(CCCCC2)N2c3c1cccc3C(=O)C2=O
• InChI: InChI=1S/C17H19NO2/c1-11-10-17(8-3-2-4-9-17)18-14-12(11)6-5-7-13(14)15(19)16(18)20/h5-7,11H,2-4,8-10H2,1H3
• InChIKey: MFSLIBUEKHTVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7'-methyl-4'-azaspiro[cyclohexane-1,5'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(12'),8',10'-triene-2',3'-dione
• IUPAC Traditional name: 7'-methyl-4'-azaspiro[cyclohexane-1,5'-tricyclo[6.3.1.0^{4,12}]dodecane]-1'(12'),8',10'-triene-2',3'-dione
• Synonyms: 6'-Methyl-5',6'-dihydrospiro[cyclohexane-1,4'-pyrrolo[3,2,1-ij]quinoline]-1',2'-dione

Database IDs

• MDL Number: MFCD05839422
• PubChem SID: 162026417
• PubChem CID: 2968636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.310125
• LogD (pH = 7.4): 3.310125
• Log P: 3.310125
• Molar Refractivity: 76.9539 cm^3
• Polarizability: 29.635944 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false