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

• ChemBase ID: 347255
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1C[C@H]2[C@@H](C1)CNC2
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CNC2)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C15H18N4O2/c20-14(18-7-10-5-16-6-11(10)8-18)9-19-13-4-2-1-3-12(13)17-15(19)21/h1-4,10-11,16H,5-9H2,(H,17,21)/t10-,11+
• InChIKey: OALZZQLGBJTDQW-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.881433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.741817
• LogD (pH = 7.4): -3.6300864
• Log P: -0.612403
• Molar Refractivity: 79.1257 cm^3
• Polarizability: 29.788914 Å^3
• Polar Surface Area: 64.68 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: 0.07
• LOG S: -2.66
• Polar Surface Area: 70.13 Å^2
• Rotatable Bonds: 2