8-{4-[(propan-2-yl)amino]pyrimidin-2-yl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 481991
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: n1c(N2CCC3(CC(=O)NC3)CC2)nccc1NC(C)C
• Canonical SMILES: CC(Nc1ccnc(n1)N1CCC2(CC1)CNC(=O)C2)C
• InChI: InChI=1S/C15H23N5O/c1-11(2)18-12-3-6-16-14(19-12)20-7-4-15(5-8-20)9-13(21)17-10-15/h3,6,11H,4-5,7-10H2,1-2H3,(H,17,21)(H,16,18,19)
• InChIKey: JVPPSQVLFGAZBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{4-[(propan-2-yl)amino]pyrimidin-2-yl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[4-(isopropylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[4-(isopropylamino)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.954551
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.31448478
• LogD (pH = 7.4): 0.748162
• Log P: 0.89348257
• Molar Refractivity: 84.436 cm^3
• Polarizability: 30.835657 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.1
• LOG S: -2.25
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 3