3-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase ID: 597305
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: N1(C(=O)CC2NC(=O)c3c2cccc3)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)CC1NC(=O)c2c1cccc2
• InChI: InChI=1S/C16H19N3O2/c20-15(19-8-10-6-17-7-11(10)9-19)5-14-12-3-1-2-4-13(12)16(21)18-14/h1-4,10-11,14,17H,5-9H2,(H,18,21)/t10-,11+,14?
• InChIKey: DODMUDLEDMOVEV-BVUQATHDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC Traditional name: 3-{2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• Synonyms: 3-{2-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-yl]-2-oxoethyl}isoindolin-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.24576
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.8366578
• LogD (pH = 7.4): -3.7249904
• Log P: -0.5962629
• Molar Refractivity: 78.9723 cm^3
• Polarizability: 30.286758 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.59
• LOG S: -2.09
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2