3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase ID: 514485
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)C(=O)CN1C(=O)OC(C1=O)(C)C)C
• InChI: InChI=1S/C16H22N4O4/c1-10-7-11(2)20(17-10)12-5-6-18(8-12)13(21)9-19-14(22)16(3,4)24-15(19)23/h7,12H,5-6,8-9H2,1-4H3
• InChIKey: LXIUUYDJKJBLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione
• Synonyms: 3-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.071451
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.12848456
• LogD (pH = 7.4): 0.13121848
• Log P: 0.13125345
• Molar Refractivity: 96.2006 cm^3
• Polarizability: 32.757072 Å^3
• Polar Surface Area: 84.74 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: 1.1
• LOG S: -2.58
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3