5',5',7'-trimethyl-3,4-dihydro-1H-4'-azaspiro[quinazoline-2,2'-tricyclo[6.3.1.04,12]dodecane]-1'(12'),6',8',10'-tetraene-3',4-dione

• ChemBase ID: 218833
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• 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/C21H19N3O2/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/h4-11,22H,1-3H3,(H,23,25)
• InChIKey: YUCYQOPOGUCELY-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'),6',8',10'-tetraene-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'),6',8',10'-tetraene-3',4-dione

Database IDs

• PubChem SID: 164274743
• PubChem CID: 16408779

CALCULATED PROPERTIES

• Polarizability: 37.455715 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.637094
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.748617
• LogD (pH = 7.4): 3.746295
• Log P: 3.7486467
• Molar Refractivity: 101.4979 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds