1-[1-(2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)piperidin-3-yl]pyrrolidin-2-one

• ChemBase ID: 573336
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: N1(c2c(OCC1=O)cccn2)CC(=O)N1CC(N2C(=O)CCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)N1CCCC1=O)CN1C(=O)COc2c1nccc2
• InChI: InChI=1S/C18H22N4O4/c23-15-6-3-9-21(15)13-4-2-8-20(10-13)16(24)11-22-17(25)12-26-14-5-1-7-19-18(14)22/h1,5,7,13H,2-4,6,8-12H2
• InChIKey: BPRPVQLUTUPXOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-{3-oxo-2H,3H,4H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)piperidin-3-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[1-(2-{3-oxo-2H-pyrido[3,2-b][1,4]oxazin-4-yl}acetyl)piperidin-3-yl]pyrrolidin-2-one
• Synonyms: 4-{2-oxo-2-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]ethyl}-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208605
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.94829684
• LogD (pH = 7.4): -0.948039
• Log P: -0.9480357
• Molar Refractivity: 92.1946 cm^3
• Polarizability: 35.56858 Å^3
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.86
• LOG S: -2.39
• Polar Surface Area: 83.05 Å^2
• Rotatable Bonds: 3