[(1R,3S,3aS,6aR)-5-benzyl-3-[4-(1H-imidazol-1-yl)phenyl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

• ChemBase ID: 745592
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: [C@@H]12[C@@H]([C@@H](N[C@@H]1c1ccc(n3cncc3)cc1)CO)CN(C2)Cc1ccccc1
• Canonical SMILES: OC[C@@H]1N[C@@H]([C@H]2[C@@H]1CN(C2)Cc1ccccc1)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C23H26N4O/c28-15-22-20-13-26(12-17-4-2-1-3-5-17)14-21(20)23(25-22)18-6-8-19(9-7-18)27-11-10-24-16-27/h1-11,16,20-23,25,28H,12-15H2/t20-,21+,22-,23+/m0/s1
• InChIKey: FPQLTUWHXJWWCM-GSPCLOLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,3S,3aS,6aR)-5-benzyl-3-[4-(1H-imidazol-1-yl)phenyl]-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1R,3S,3aS,6aR)-5-benzyl-3-[4-(imidazol-1-yl)phenyl]-hexahydro-1H-pyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: {(1R*,3S*,3aS*,6aR*)-5-benzyl-3-[4-(1H-imidazol-1-yl)phenyl]octahydropyrrolo[3,4-c]pyrrol-1-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.107897
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0933642
• LogD (pH = 7.4): -1.5068535
• Log P: 2.0214872
• Molar Refractivity: 121.1092 cm^3
• Polarizability: 43.989086 Å^3
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.43
• LOG S: -3.0
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 5