8-(6-methyl-2-phenylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 634344
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(c1nc(nc(c1)C)c1ccccc1)CC2
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)c1cc(C)nc(n1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H22N4O3/c1-13-11-16(22-18(21-13)14-5-3-2-4-6-14)24-9-7-20(8-10-24)15(19(26)27)12-17(25)23-20/h2-6,11,15H,7-10,12H2,1H3,(H,23,25)(H,26,27)
• InChIKey: PJAKPZQUBXSJSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(6-methyl-2-phenylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(6-methyl-2-phenylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-(6-methyl-2-phenylpyrimidin-4-yl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9586034
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.23432946
• LogD (pH = 7.4): -1.2082058
• Log P: -0.19575761
• Molar Refractivity: 111.1634 cm^3
• Polarizability: 38.56051 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -2.48
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 3