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

• ChemBase ID: 45321
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: C1(=O)NC2(Nc3c1cccc3)CCCC2
• Canonical SMILES: O=C1NC2(CCCC2)Nc2c1cccc2
• InChI: InChI=1S/C12H14N2O/c15-11-9-5-1-2-6-10(9)13-12(14-11)7-3-4-8-12/h1-2,5-6,13H,3-4,7-8H2,(H,14,15)
• InChIKey: BGYVTOPASJGSEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00171145
• PubChem SID: 162050084
• PubChem CID: 1227371

CALCULATED PROPERTIES

• Acid pKa: 13.351879
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.396532
• LogD (pH = 7.4): 2.3965318
• Log P: 2.3965323
• Molar Refractivity: 60.0669 cm^3
• Polarizability: 22.04822 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false