1-(4-{2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

• ChemBase ID: 692652
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(C(=O)Cc2ccc(N3C(=O)NCC3)cc2)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C17H22N4O2/c22-16(21-7-5-13-10-18-11-15(13)21)9-12-1-3-14(4-2-12)20-8-6-19-17(20)23/h1-4,13,15,18H,5-11H2,(H,19,23)/t13-,15+/m0/s1
• InChIKey: APARPRFYNRDPON-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• IUPAC Traditional name: 1-(4-{2-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl}phenyl)imidazolidin-2-one
• Synonyms: 1-(4-{2-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]-2-oxoethyl}phenyl)imidazolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.58534
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.572654
• LogD (pH = 7.4): -3.1872153
• Log P: -0.33862522
• Molar Refractivity: 86.5403 cm^3
• Polarizability: 33.471737 Å^3
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.68
• LOG S: -2.22
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 3