5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]sulfonyl}-2-chloro-4-fluorobenzoic acid

• ChemBase ID: 774305
• Molecular Formular: C14H16ClFN2O4S
• Molecular Mass: 362.8042432
• Monoisotopic Mass: 362.0503339
• SMILES: S(=O)(=O)(N1C[C@@H]2[C@H](C1)CCN2C)c1cc(c(cc1F)Cl)C(=O)O
• Canonical SMILES: CN1CC[C@@H]2[C@H]1CN(C2)S(=O)(=O)c1cc(C(=O)O)c(cc1F)Cl
• InChI: InChI=1S/C14H16ClFN2O4S/c1-17-3-2-8-6-18(7-12(8)17)23(21,22)13-4-9(14(19)20)10(15)5-11(13)16/h4-5,8,12H,2-3,6-7H2,1H3,(H,19,20)/t8-,12+/m0/s1
• InChIKey: KSUQIYPKQYVLIT-QPUJVOFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]sulfonyl}-2-chloro-4-fluorobenzoic acid
• IUPAC Traditional name: 5-[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-ylsulfonyl]-2-chloro-4-fluorobenzoic acid
• Synonyms: 2-chloro-4-fluoro-5-{[(3aS,6aS)-1-methylhexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]sulfonyl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8374748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3254379
• LogD (pH = 7.4): -1.5292872
• Log P: -1.3245507
• Molar Refractivity: 83.5572 cm^3
• Polarizability: 32.691532 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.67
• LOG S: -3.27
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2