(3aS,6aS)-2-[(4-fluorophenyl)methanesulfonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 422200
• Molecular Formular: C15H19FN2O4S
• Molecular Mass: 342.3857632
• Monoisotopic Mass: 342.10495632
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)Cc3ccc(F)cc3)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)Cc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C15H19FN2O4S/c1-17-6-12-7-18(10-15(12,9-17)14(19)20)23(21,22)8-11-2-4-13(16)5-3-11/h2-5,12H,6-10H2,1H3,(H,19,20)/t12-,15-/m0/s1
• InChIKey: JSSZOHZWNBZMJX-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(4-fluorophenyl)methanesulfonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(4-fluorophenyl)methanesulfonyl]-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(4-fluorobenzyl)sulfonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8057604
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5421956
• LogD (pH = 7.4): -2.5600488
• Log P: -2.5422244
• Molar Refractivity: 82.4827 cm^3
• Polarizability: 32.587555 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.53
• LOG S: -5.07
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3