2-ethoxy-5-(2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-yl)benzoic acid

• ChemBase ID: 399700
• Molecular Formular: C21H24N4O4
• Molecular Mass: 396.43966
• Monoisotopic Mass: 396.17975527
• SMILES: c1(nc(c2cc(C(=O)O)c(cc2)OCC)ccn1)N1CCC2(CC(=O)NC2)CC1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N1CCC2(CC1)CNC(=O)C2
• InChI: InChI=1S/C21H24N4O4/c1-2-29-17-4-3-14(11-15(17)19(27)28)16-5-8-22-20(24-16)25-9-6-21(7-10-25)12-18(26)23-13-21/h3-5,8,11H,2,6-7,9-10,12-13H2,1H3,(H,23,26)(H,27,28)
• InChIKey: NPGVRIGZXUWJBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-5-(2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-yl)benzoic acid
• IUPAC Traditional name: 2-ethoxy-5-(2-{3-oxo-2,8-diazaspiro[4.5]decan-8-yl}pyrimidin-4-yl)benzoic acid
• Synonyms: 2-ethoxy-5-[2-(3-oxo-2,8-diazaspiro[4.5]dec-8-yl)pyrimidin-4-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Log P: 1.1868131
• Molar Refractivity: 107.9935 cm^3
• Polarizability: 41.806366 Å^3
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.3262248
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.042904567
• LogD (pH = 7.4): -1.3987263

供应商提供(Chembridge)

• Log P: 1.79
• LOG S: -3.62
• Polar Surface Area: 104.65 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 2