(4S)-3-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4-(propan-2-yl)-1,3-oxazolidin-2-one

• ChemBase ID: 861930
• Molecular Formular: C16H22N4O4
• Molecular Mass: 334.37028
• Monoisotopic Mass: 334.1641052
• SMILES: c12c(=O)n(c(nc1CN(C2)C(=O)CN1C(=O)OC[C@@H]1C(C)C)C)C
• Canonical SMILES: CC([C@H]1COC(=O)N1CC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C)C
• InChI: InChI=1S/C16H22N4O4/c1-9(2)13-8-24-16(23)20(13)7-14(21)19-5-11-12(6-19)17-10(3)18(4)15(11)22/h9,13H,5-8H2,1-4H3/t13-/m1/s1
• InChIKey: IGUDZUBABGLOSK-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-(2-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4-(propan-2-yl)-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-3-(2-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-oxoethyl)-4-isopropyl-1,3-oxazolidin-2-one
• Synonyms: 6-{[(4S)-4-isopropyl-2-oxo-1,3-oxazolidin-3-yl]acetyl}-2,3-dimethyl-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.263702
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.69102174
• LogD (pH = 7.4): -0.69101864
• Log P: -0.6910186
• Molar Refractivity: 86.2469 cm^3
• Polarizability: 32.92252 Å^3
• Polar Surface Area: 82.52 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: 0.9
• LOG S: -2.41
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3