(4S)-3-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

• ChemBase ID: 521030
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: N1(C(=O)OC[C@@H]1c1ccccc1)CC(=O)N1C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C1OC[C@@H](N1CC(=O)N1C[C@@H]2[C@H](C1)CC=CC2)c1ccccc1
• InChI: InChI=1S/C19H22N2O3/c22-18(20-10-15-8-4-5-9-16(15)11-20)12-21-17(13-24-19(21)23)14-6-2-1-3-7-14/h1-7,15-17H,8-13H2/t15-,16+,17-/m1/s1
• InChIKey: PFTQWGFEKFAZFE-IXDOHACOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-3-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• IUPAC Traditional name: (4S)-3-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one
• Synonyms: (4S)-3-{2-[(3aR,7aS)-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-4-phenyl-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.35686
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9666959
• LogD (pH = 7.4): 1.9666959
• Log P: 1.9666959
• Molar Refractivity: 90.8975 cm^3
• Polarizability: 34.952618 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.1
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 3