(3aR,6aS)-5-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 495222
• Molecular Formular: C17H17FN4O3
• Molecular Mass: 344.3402832
• Monoisotopic Mass: 344.12846864
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(n[nH]c1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1c[nH]nc1c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C17H17FN4O3/c18-12-3-1-2-10(4-12)14-11(5-20-21-14)6-22-7-13-15(23)19-8-17(13,9-22)16(24)25/h1-5,13H,6-9H2,(H,19,23)(H,20,21)(H,24,25)/t13-,17+/m0/s1
• InChIKey: ZSBAULKAFPVGKZ-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.985146
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.9633951
• LogD (pH = 7.4): -1.9657551
• Log P: -1.9627341
• Molar Refractivity: 87.7148 cm^3
• Polarizability: 34.308315 Å^3
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.2
• LOG S: -3.19
• Polar Surface Area: 98.32 Å^2
• Rotatable Bonds: 4