3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'-one

• ChemBase ID: 124618
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: C1(=O)NC2(Nc3c1cccc3)CCCCC2
• Canonical SMILES: O=C1NC2(CCCCC2)Nc2c1cccc2
• InChI: InChI=1S/C13H16N2O/c16-12-10-6-2-3-7-11(10)14-13(15-12)8-4-1-5-9-13/h2-3,6-7,14H,1,4-5,8-9H2,(H,15,16)
• InChIKey: LUDINISIACCKKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3',4'-dihydro-1'H-spiro[cyclohexane-1,2'-quinazoline]-4'-one
• IUPAC Traditional name: 1',3'-dihydrospiro[cyclohexane-1,2'-quinazoline]-4'-one
• Synonyms: 1'H-spiro[cyclohexane-1,2'-quinazolin]-4'(3'H)-one

Database IDs

• PubChem SID: 162218971
• PubChem CID: 686408

CALCULATED PROPERTIES

• Acid pKa: 13.35188
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8411007
• LogD (pH = 7.4): 2.8411005
• Log P: 2.841101
• Molar Refractivity: 64.6679 cm^3
• Polarizability: 23.88914 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true