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

• ChemBase ID: 723067
• Molecular Formular: C14H17FN2O4S
• Molecular Mass: 328.3591832
• Monoisotopic Mass: 328.08930625
• SMILES: S(=O)(=O)(N1C[C@]2([C@@H](C1)CNC2)C(=O)O)Cc1c(F)cccc1
• Canonical SMILES: OC(=O)[C@]12CNC[C@@H]2CN(C1)S(=O)(=O)Cc1ccccc1F
• InChI: InChI=1S/C14H17FN2O4S/c15-12-4-2-1-3-10(12)7-22(20,21)17-6-11-5-16-8-14(11,9-17)13(18)19/h1-4,11,16H,5-9H2,(H,18,19)/t11-,14-/m1/s1
• InChIKey: GVLHKGFZVRQBIJ-BXUZGUMPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(2-fluorophenyl)methanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(2-fluorophenyl)methanesulfonyl]-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[(2-fluorobenzyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.667044
• LogD (pH = 7.4): -2.6662884
• Log P: -2.6662576
• Molar Refractivity: 77.188 cm^3
• Polarizability: 30.76569 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 2.869331
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.14
• LOG S: -4.64
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5