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

• ChemBase ID: 743217
• Molecular Formular: C15H16N4O3S
• Molecular Mass: 332.37754
• Monoisotopic Mass: 332.09431139
• SMILES: [C@]12(CN(C(=O)c3sc(c4ncc[nH]4)cc3)C[C@@H]1CNC2)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CNC[C@H]2CN(C1)C(=O)c1ccc(s1)c1ncc[nH]1
• InChI: InChI=1S/C15H16N4O3S/c20-13(11-2-1-10(23-11)12-17-3-4-18-12)19-6-9-5-16-7-15(9,8-19)14(21)22/h1-4,9,16H,5-8H2,(H,17,18)(H,21,22)/t9-,15-/m0/s1
• InChIKey: KLIURCVADGECIG-VFZGTOFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[5-(1H-imidazol-2-yl)thiophene-2-carbonyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-{[5-(1H-imidazol-2-yl)-2-thienyl]carbonyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.338715
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.822511
• LogD (pH = 7.4): -2.5168736
• Log P: -2.51248
• Molar Refractivity: 94.0351 cm^3
• Polarizability: 32.48436 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: -1.15
• LOG S: -1.95
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 3