(3aS,6aS)-2-(2-chloro-4-fluoro-5-methylbenzenesulfonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 769610
• Molecular Formular: C15H18ClFN2O4S
• Molecular Mass: 376.8308232
• Monoisotopic Mass: 376.06598397
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1c(cc(c(c1)C)F)Cl
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1cc(C)c(cc1Cl)F)C(=O)O
• InChI: InChI=1S/C15H18ClFN2O4S/c1-9-3-13(11(16)4-12(9)17)24(22,23)19-6-10-5-18(2)7-15(10,8-19)14(20)21/h3-4,10H,5-8H2,1-2H3,(H,20,21)/t10-,15-/m0/s1
• InChIKey: UWCHKUJTCFYGDX-BONVTDFDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 2.700113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1868709
• LogD (pH = 7.4): -1.2076846
• Log P: -1.1870896
• Molar Refractivity: 87.7413 cm^3
• Polarizability: 34.46262 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -5.97