1',3',4',5',6',7'-hexahydrospiro[cyclohexane-1,2'-cyclopenta[d]pyrimidine]-4'-one

• ChemBase ID: 118797
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C12=C(NC3(NC1=O)CCCCC3)CCC2
• Canonical SMILES: O=C1NC2(CCCCC2)NC2=C1CCC2
• InChI: InChI=1S/C12H18N2O/c15-11-9-5-4-6-10(9)13-12(14-11)7-2-1-3-8-12/h13H,1-8H2,(H,14,15)
• InChIKey: DHWUCXMIWCRSLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1',3',4',5',6',7'-hexahydrospiro[cyclohexane-1,2'-cyclopenta[d]pyrimidine]-4'-one
• IUPAC Traditional name: 3',5',6',7'-tetrahydro-1'H-spiro[cyclohexane-1,2'-cyclopenta[d]pyrimidine]-4'-one
• Synonyms: 1',5',6',7'-tetrahydrospiro[cyclohexane-1,2'-cyclopenta[d]pyrimidin]-4'(3'H)-one

Database IDs

• MDL Number: MFCD00452566
• PubChem SID: 162098526
• PubChem CID: 683207

CALCULATED PROPERTIES

• Acid pKa: 12.215363
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3442862
• LogD (pH = 7.4): 1.3520094
• Log P: 1.3521148
• Molar Refractivity: 59.7591 cm^3
• Polarizability: 22.748451 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%