2-[(1R,3S,3aS,6aR)-3-(1-ethyl-1H-imidazol-5-yl)-1-(hydroxymethyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol

• ChemBase ID: 433377
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: [C@H]1([C@H]2[C@@H]([C@](N1)(CCO)CO)CN(C2)C)c1n(cnc1)CC
• Canonical SMILES: OCC[C@@]1(CO)N[C@@H]([C@H]2[C@@H]1CN(C2)C)c1cncn1CC
• InChI: InChI=1S/C15H26N4O2/c1-3-19-10-16-6-13(19)14-11-7-18(2)8-12(11)15(9-21,17-14)4-5-20/h6,10-12,14,17,20-21H,3-5,7-9H2,1-2H3/t11-,12+,14+,15+/m1/s1
• InChIKey: SOYSLOARPGSWCT-DHMWGJHJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,3S,3aS,6aR)-3-(1-ethyl-1H-imidazol-5-yl)-1-(hydroxymethyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(1R,3S,3aS,6aR)-3-(3-ethylimidazol-4-yl)-1-(hydroxymethyl)-5-methyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol
• Synonyms: 2-[(1R*,3S*,3aS*,6aR*)-3-(1-ethyl-1H-imidazol-5-yl)-1-(hydroxymethyl)-5-methyloctahydropyrrolo[3,4-c]pyrrol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.731547
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.609389
• LogD (pH = 7.4): -4.0761094
• Log P: -1.7905087
• Molar Refractivity: 82.0731 cm^3
• Polarizability: 31.999203 Å^3
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.25
• LOG S: 0.53
• Polar Surface Area: 73.55 Å^2
• Rotatable Bonds: 5