(3aR,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 645274
• Molecular Formular: C15H18ClFN2O4S
• Molecular Mass: 376.8308232
• Monoisotopic Mass: 376.06598397
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(c(Cl)ccc1)F)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1cccc(c1F)Cl
• InChI: InChI=1S/C15H18ClFN2O4S/c1-24(22,23)19-7-11-6-18(8-15(11,9-19)14(20)21)5-10-3-2-4-12(16)13(10)17/h2-4,11H,5-9H2,1H3,(H,20,21)/t11-,15-/m1/s1
• InChIKey: ILKITWUTTBQEIV-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[(3-chloro-2-fluorophenyl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(3-chloro-2-fluorobenzyl)-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9144979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.0685616
• LogD (pH = 7.4): -2.2963257
• Log P: -2.0675926
• Molar Refractivity: 87.1637 cm^3
• Polarizability: 34.561333 Å^3
• Polar Surface Area: 77.92 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: 1.94
• LOG S: -5.67
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3