(3aR,7aS)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide

• ChemBase ID: 429268
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: N1(C(=O)Nc2c(N3C(=O)OCC3)cccc2)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Nc1ccccc1N1CCOC1=O
• InChI: InChI=1S/C18H21N3O3/c22-17(20-11-13-5-1-2-6-14(13)12-20)19-15-7-3-4-8-16(15)21-9-10-24-18(21)23/h1-4,7-8,13-14H,5-6,9-12H2,(H,19,22)/t13-,14+
• InChIKey: LETKPYPMJHLTNY-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole-2-carboxamide
• IUPAC Traditional name: (3aR,7aS)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
• Synonyms: (3aR*,7aS*)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3,3a,4,7,7a-hexahydro-2H-isoindole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.150561
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0735383
• LogD (pH = 7.4): 2.073531
• Log P: 2.0735383
• Molar Refractivity: 92.0252 cm^3
• Polarizability: 34.237106 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.51
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2