2-{8-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase ID: 444651
• Molecular Formular: C18H24N4O5
• Molecular Mass: 376.40696
• Monoisotopic Mass: 376.17466989
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)c1c(nc(nc1)C(C)C)C)CC2)CC(=O)O
• Canonical SMILES: OC(=O)CN1CC2(OC1=O)CCN(CC2)C(=O)c1cnc(nc1C)C(C)C
• InChI: InChI=1S/C18H24N4O5/c1-11(2)15-19-8-13(12(3)20-15)16(25)21-6-4-18(5-7-21)10-22(9-14(23)24)17(26)27-18/h8,11H,4-7,9-10H2,1-3H3,(H,23,24)
• InChIKey: LSSSNQLZLIIWNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-[4-methyl-2-(propan-2-yl)pyrimidine-5-carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC Traditional name: [8-(2-isopropyl-4-methylpyrimidine-5-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]acetic acid
• Synonyms: {8-[(2-isopropyl-4-methylpyrimidin-5-yl)carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4667444
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7366421
• LogD (pH = 7.4): -3.1299028
• Log P: 0.1357901
• Molar Refractivity: 95.3625 cm^3
• Polarizability: 36.278145 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.09
• LOG S: -3.33
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 4