(3aR,6aS)-2-ethyl-5-{[(4-fluorophenyl)methyl]carbamoyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 705194
• Molecular Formular: C17H20FN3O4
• Molecular Mass: 349.3568032
• Monoisotopic Mass: 349.14378436
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(C1)C(=O)NCc1ccc(F)cc1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)NCc1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C17H20FN3O4/c1-2-20-9-17(15(23)24)10-21(8-13(17)14(20)22)16(25)19-7-11-3-5-12(18)6-4-11/h3-6,13H,2,7-10H2,1H3,(H,19,25)(H,23,24)/t13-,17+/m0/s1
• InChIKey: JEUQJKPWMUHHSE-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-ethyl-5-{[(4-fluorophenyl)methyl]carbamoyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-2-ethyl-5-{[(4-fluorophenyl)methyl]carbamoyl}-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-ethyl-5-{[(4-fluorobenzyl)amino]carbonyl}-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9609733
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.418479
• LogD (pH = 7.4): -3.0525181
• Log P: 0.1285085
• Molar Refractivity: 86.7531 cm^3
• Polarizability: 33.01344 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.77
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4