1-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-2-methylphenyl}imidazolidin-2-one

• ChemBase ID: 761857
• Molecular Formular: C17H22N4O2
• Molecular Mass: 314.38218
• Monoisotopic Mass: 314.17427596
• SMILES: N1(C(=O)c2cc(N3C(=O)NCC3)c(cc2)C)[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H22N4O2/c1-11-2-3-12(8-14(11)21-7-5-19-17(21)23)16(22)20-6-4-13-9-18-10-15(13)20/h2-3,8,13,15,18H,4-7,9-10H2,1H3,(H,19,23)/t13-,15+/m0/s1
• InChIKey: GIVSICOPKWJFKY-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• IUPAC Traditional name: 1-{5-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-2-methylphenyl}imidazolidin-2-one
• Synonyms: 1-{5-[(3aS*,6aS*)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-2-methylphenyl}-2-imidazolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.584647
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.039389
• LogD (pH = 7.4): -2.6536613
• Log P: 0.19463079
• Molar Refractivity: 87.5301 cm^3
• Polarizability: 33.184727 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: -1.16
• LOG S: -1.81
• Polar Surface Area: 64.68 Å^2
• Rotatable Bonds: 2