(3aR,6aR)-2-acetyl-5-[(1-benzyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 724359
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1n(ccn1)Cc1ccccc1)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1nccn1Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H24N4O3/c1-15(25)24-11-17-10-22(13-20(17,14-24)19(26)27)12-18-21-7-8-23(18)9-16-5-3-2-4-6-16/h2-8,17H,9-14H2,1H3,(H,26,27)/t17-,20-/m1/s1
• InChIKey: ORCYJPPZYLMPHD-YLJYHZDGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-[(1-benzyl-1H-imidazol-2-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-[(1-benzylimidazol-2-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-[(1-benzyl-1H-imidazol-2-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0324519
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2505221
• LogD (pH = 7.4): -2.3895376
• Log P: -2.251299
• Molar Refractivity: 100.3326 cm^3
• Polarizability: 38.718388 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.4
• LOG S: -3.08
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 5