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

• ChemBase ID: 577124
• Molecular Formular: C15H18ClFN2O2
• Molecular Mass: 312.7670232
• Monoisotopic Mass: 312.10408373
• SMILES: [C@@]12([C@H](CN(C1)Cc1c(cc(cc1)F)Cl)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1ccc(cc1Cl)F)C(=O)O
• InChI: InChI=1S/C15H18ClFN2O2/c1-18-6-11-7-19(9-15(11,8-18)14(20)21)5-10-2-3-12(17)4-13(10)16/h2-4,11H,5-9H2,1H3,(H,20,21)/t11-,15-/m0/s1
• InChIKey: FGMXLPFIXNLLHT-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.429008
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9412607
• LogD (pH = 7.4): -0.87669486
• Log P: -0.832702
• Molar Refractivity: 79.2915 cm^3
• Polarizability: 30.607191 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -5.17
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3