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

• ChemBase ID: 504227
• Molecular Formular: C16H20F2N2O3
• Molecular Mass: 326.3384064
• Monoisotopic Mass: 326.14419895
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(cc(cc1)F)F)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1F)F)C(=O)O
• InChI: InChI=1S/C16H20F2N2O3/c17-13-2-1-11(14(18)5-13)6-20-8-12-7-19(3-4-21)9-16(12,10-20)15(22)23/h1-2,5,12,21H,3-4,6-10H2,(H,22,23)/t12-,16-/m1/s1
• InChIKey: ADYSULBGVHUOKV-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(2-hydroxyethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(2,4-difluorobenzyl)-5-(2-hydroxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4598527
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0548484
• LogD (pH = 7.4): -2.0230997
• Log P: -1.9843073
• Molar Refractivity: 80.9954 cm^3
• Polarizability: 30.92387 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.56
• LOG S: -4.98
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5