1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase ID: 722877
• Molecular Formular: C15H24N4O
• Molecular Mass: 276.37726
• Monoisotopic Mass: 276.19501141
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@@H]2[C@H](C1)CCN2C
• Canonical SMILES: CCc1nccn1CCC(=O)N1C[C@@H]2[C@H](C1)CCN2C
• InChI: InChI=1S/C15H24N4O/c1-3-14-16-6-9-18(14)8-5-15(20)19-10-12-4-7-17(2)13(12)11-19/h6,9,12-13H,3-5,7-8,10-11H2,1-2H3/t12-,13+/m0/s1
• InChIKey: JZSRQZASDLDAHR-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• Synonyms: (3aS,6aS)-5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.7517726
• LogD (pH = 7.4): -1.2348452
• Log P: 0.23009506
• Molar Refractivity: 78.6472 cm^3
• Polarizability: 30.441273 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.22
• LOG S: -2.71
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4