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

• ChemBase ID: 861050
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CN(C2)Cc1ncc[nH]1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)Cc1ncc[nH]1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O2/c23-17(24)18-12-21(8-14-4-2-1-3-5-14)9-15(18)10-22(13-18)11-16-19-6-7-20-16/h1-7,15H,8-13H2,(H,19,20)(H,23,24)/t15-,18-/m0/s1
• InChIKey: PFCFWHFVBVTOGN-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.536068
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.763032
• LogD (pH = 7.4): -1.9236325
• Log P: -1.8929877
• Molar Refractivity: 91.1647 cm^3
• Polarizability: 35.414043 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.4
• LOG S: -4.85
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 5