2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 617784
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: C12(C(=O)NCCC2)CN(Cc2nc(cc(n2)C)c2ccccc2)CC1
• Canonical SMILES: Cc1nc(CN2CCC3(C2)CCCNC3=O)nc(c1)c1ccccc1
• InChI: InChI=1S/C20H24N4O/c1-15-12-17(16-6-3-2-4-7-16)23-18(22-15)13-24-11-9-20(14-24)8-5-10-21-19(20)25/h2-4,6-7,12H,5,8-11,13-14H2,1H3,(H,21,25)
• InChIKey: AFGSRPMNRCQKKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-[(4-methyl-6-phenylpyrimidin-2-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.428459
• LogD (pH = 7.4): 2.0842824
• Log P: 2.4594913
• Molar Refractivity: 97.8476 cm^3
• Polarizability: 39.122887 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.75
• LOG S: -3.15
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3