(3aR,6aS)-2-ethyl-5-(4-fluorobenzenesulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 376177
• Molecular Formular: C15H17FN2O5S
• Molecular Mass: 356.3692832
• Monoisotopic Mass: 356.08422087
• SMILES: [C@]12([C@H](C(=O)N(C2)CC)CN(S(=O)(=O)c2ccc(cc2)F)C1)C(=O)O
• Canonical SMILES: CCN1C[C@@]2([C@H](C1=O)CN(C2)S(=O)(=O)c1ccc(cc1)F)C(=O)O
• InChI: InChI=1S/C15H17FN2O5S/c1-2-17-8-15(14(20)21)9-18(7-12(15)13(17)19)24(22,23)11-5-3-10(16)4-6-11/h3-6,12H,2,7-9H2,1H3,(H,20,21)/t12-,15+/m0/s1
• InChIKey: DPBNSOUPZGSOGS-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-2-ethyl-5-(4-fluorobenzenesulfonyl)-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-2-ethyl-5-(4-fluorobenzenesulfonyl)-1-oxo-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-2-ethyl-5-[(4-fluorophenyl)sulfonyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5337315
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8357549
• LogD (pH = 7.4): -3.2415657
• Log P: 0.123469755
• Molar Refractivity: 82.3171 cm^3
• Polarizability: 32.34428 Å^3
• Polar Surface Area: 94.99 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: 2.07
• LOG S: -3.57
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3