8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 683547
• Molecular Formular: C15H20N4O2
• Molecular Mass: 288.3449
• Monoisotopic Mass: 288.1586259
• SMILES: c1(c2c(ncn1)CCC2)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)c1ncnc2c1CCC2
• InChI: InChI=1S/C15H20N4O2/c20-14-16-9-15(21-14)5-2-7-19(8-6-15)13-11-3-1-4-12(11)17-10-18-13/h10H,1-9H2,(H,16,20)
• InChIKey: WWBWXSRVLYIJTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-{5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.788458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2295984
• LogD (pH = 7.4): 1.5466855
• Log P: 1.5527604
• Molar Refractivity: 78.9362 cm^3
• Polarizability: 29.531479 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -2.65
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 1