(3aR,6aR)-2-benzyl-5-[2-(3-fluorophenyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 726548
• Molecular Formular: C22H25FN2O2
• Molecular Mass: 368.4445032
• Monoisotopic Mass: 368.19000627
• SMILES: [C@]12([C@@H](CN(C1)Cc1ccccc1)CN(C2)CCc1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)CCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C22H25FN2O2/c23-20-8-4-7-17(11-20)9-10-24-13-19-14-25(12-18-5-2-1-3-6-18)16-22(19,15-24)21(26)27/h1-8,11,19H,9-10,12-16H2,(H,26,27)/t19-,22-/m1/s1
• InChIKey: IBSQYJUHQTYHLH-DENIHFKCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8524065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.583145
• LogD (pH = 7.4): 0.12183342
• Log P: 0.55658513
• Molar Refractivity: 103.8543 cm^3
• Polarizability: 40.014748 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.68
• LOG S: -7.1
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6