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

• ChemBase ID: 676104
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: [C@H]1([C@H]2[C@@H]([C@](N1)(c1ccccc1)CO)CN(C2)Cc1ccccc1)c1n(cnc1)C
• Canonical SMILES: OC[C@@]1(N[C@@H]([C@H]2[C@@H]1CN(C2)Cc1ccccc1)c1cncn1C)c1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-27-17-25-12-22(27)23-20-14-28(13-18-8-4-2-5-9-18)15-21(20)24(16-29,26-23)19-10-6-3-7-11-19/h2-12,17,20-21,23,26,29H,13-16H2,1H3/t20-,21+,23+,24-/m1/s1
• InChIKey: GGPPQPDBPHFIDR-AWAHEQQVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1S,3S,3aS,6aR)-5-benzyl-3-(1-methyl-1H-imidazol-5-yl)-1-phenyl-octahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• IUPAC Traditional name: [(1S,3S,3aS,6aR)-5-benzyl-3-(3-methylimidazol-4-yl)-1-phenyl-hexahydropyrrolo[3,4-c]pyrrol-1-yl]methanol
• Synonyms: [(1S*,3S*,3aS*,6aR*)-5-benzyl-3-(1-methyl-1H-imidazol-5-yl)-1-phenyloctahydropyrrolo[3,4-c]pyrrol-1-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.671058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8422194
• LogD (pH = 7.4): -0.5833326
• Log P: 1.9317719
• Molar Refractivity: 115.392 cm^3
• Polarizability: 45.054123 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: 2.09
• LOG S: -2.81
• Polar Surface Area: 53.32 Å^2
• Rotatable Bonds: 5