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

• ChemBase ID: 469339
• Molecular Formular: C16H20ClFN2O3
• Molecular Mass: 342.7930032
• Monoisotopic Mass: 342.11464841
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(ccc(c1)Cl)F)CN(C2)CCO)C(=O)O
• Canonical SMILES: OCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1cc(Cl)ccc1F)C(=O)O
• InChI: InChI=1S/C16H20ClFN2O3/c17-13-1-2-14(18)11(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: GNTXPPSUEQEDEM-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4661214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4689996
• LogD (pH = 7.4): -1.5468109
• Log P: -1.5191376
• Molar Refractivity: 85.5838 cm^3
• Polarizability: 33.092827 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: 2.01
• LOG S: -5.49
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 5