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

• ChemBase ID: 471472
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: N1(C(=O)CC2NC(=O)c3c2cccc3)C[C@H]2[C@@H](C1)CC=CC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C18H20N2O2/c21-17(20-10-12-5-1-2-6-13(12)11-20)9-16-14-7-3-4-8-15(14)18(22)19-16/h1-4,7-8,12-13,16H,5-6,9-11H2,(H,19,22)/t12-,13+,16?
• InChIKey: LIXXFSTUZGGTBV-OCZCAGDBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.245456
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4131948
• LogD (pH = 7.4): 1.4131949
• Log P: 1.413195
• Molar Refractivity: 85.6581 cm^3
• Polarizability: 32.193073 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.56
• LOG S: -2.69
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2