7-methyl-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 550729
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: n1(c(=O)c2c(nc1)cccc2)CC(=O)N1CC2(C(=O)N(CCC2)C)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)Cn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C19H22N4O3/c1-21-9-4-7-19(18(21)26)8-10-22(12-19)16(24)11-23-13-20-15-6-3-2-5-14(15)17(23)25/h2-3,5-6,13H,4,7-12H2,1H3
• InChIKey: OUGPLJUNZXULQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-methyl-2-[2-(4-oxoquinazolin-3-yl)acetyl]-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 3-[2-(7-methyl-6-oxo-2,7-diazaspiro[4.5]dec-2-yl)-2-oxoethyl]quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 0.017580353
• LogD (pH = 7.4): 0.018705362
• Log P: 0.018719727
• Molar Refractivity: 98.1092 cm^3
• Polarizability: 36.240807 Å^3
• Polar Surface Area: 73.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.228651
• H Acceptors: 4
• H Donor: 0

供应商提供(Chembridge)

• Log P: 0.41
• LOG S: -2.13
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4
• H Donor: 0