5',5',7'-trimethyl-3,4-dihydro-1H-4'-azaspiro[quinazoline-2,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),8',10'-triene-3',4-dione

• ChemBase ID: 218844
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: C12(C(=O)N3c4c1cccc4C(CC3(C)C)C)NC(=O)c1c(N2)cccc1
• Canonical SMILES: O=C1N2c3c(C41NC(=O)c1c(N4)cccc1)cccc3C(CC2(C)C)C
• InChI: InChI=1S/C21H21N3O2/c1-12-11-20(2,3)24-17-13(12)8-6-9-15(17)21(19(24)26)22-16-10-5-4-7-14(16)18(25)23-21/h4-10,12,22H,11H2,1-3H3,(H,23,25)
• InChIKey: FMKAEQWUDYPHGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5',5',7'-trimethyl-3,4-dihydro-1H-4'-azaspiro[quinazoline-2,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),8',10'-triene-3',4-dione
• IUPAC Traditional name: 5',5',7'-trimethyl-1,3-dihydro-4'-azaspiro[quinazoline-2,2'-tricyclo[6.3.1.0^4,^1^2]dodecane]-1'(12'),8',10'-triene-3',4-dione

Database IDs

• PubChem SID: 164274754
• PubChem CID: 16408789

CALCULATED PROPERTIES

• Acid pKa: 9.6461525
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8595562
• LogD (pH = 7.4): 3.8572798
• Log P: 3.8595853
• Molar Refractivity: 100.8019 cm^3
• Polarizability: 37.623447 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds