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

• ChemBase ID: 124954
• Molecular Formular: C14H18N2O
• Molecular Mass: 230.30552
• Monoisotopic Mass: 230.14191321
• SMILES: C1(=O)NC2(Nc3c1cccc3)CCCCCC2
• Canonical SMILES: O=C1NC2(CCCCCC2)Nc2c1cccc2
• InChI: InChI=1S/C14H18N2O/c17-13-11-7-3-4-8-12(11)15-14(16-13)9-5-1-2-6-10-14/h3-4,7-8,15H,1-2,5-6,9-10H2,(H,16,17)
• InChIKey: PXADIMWHZWCHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219307
• PubChem CID: 10799486

CALCULATED PROPERTIES

• Acid pKa: 13.35188
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.2856693
• LogD (pH = 7.4): 3.285669
• Log P: 3.2856696
• Molar Refractivity: 69.2689 cm^3
• Polarizability: 25.730848 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true