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

• ChemBase ID: 495137
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: [C@]12(CN(C(=O)c3cc(c4ncc[nH]4)ccc3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C17H18N4O3/c22-15(12-3-1-2-11(6-12)14-19-4-5-20-14)21-8-13-7-18-9-17(13,10-21)16(23)24/h1-6,13,18H,7-10H2,(H,19,20)(H,23,24)/t13-,17-/m0/s1
• InChIKey: FDUQHVRDGLFCBP-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0498476
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0856566
• LogD (pH = 7.4): -2.4486315
• Log P: -2.423941
• Molar Refractivity: 97.3611 cm^3
• Polarizability: 33.731472 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.06
• LOG S: -1.98
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3