(3aS,6aS)-2-benzyl-5-(1H-imidazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 725590
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: [C@@]12([C@H](CN(C(=O)c3[nH]cnc3)C1)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C(=O)c1cnc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C18H20N4O3/c23-16(15-6-19-12-20-15)22-9-14-8-21(7-13-4-2-1-3-5-13)10-18(14,11-22)17(24)25/h1-6,12,14H,7-11H2,(H,19,20)(H,24,25)/t14-,18-/m0/s1
• InChIKey: LLHMSYWCJGZQHI-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-benzyl-5-(1H-imidazole-5-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-benzyl-5-(3H-imidazole-4-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-benzyl-5-(1H-imidazol-5-ylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0860744
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8059535
• LogD (pH = 7.4): -2.6827745
• Log P: -2.682147
• Molar Refractivity: 92.0443 cm^3
• Polarizability: 34.920933 Å^3
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.48
• LOG S: -2.58
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 4