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

• ChemBase ID: 760096
• Molecular Formular: C17H20ClFN2O4
• Molecular Mass: 370.8031032
• Monoisotopic Mass: 370.10956303
• SMILES: [C@@]12([C@H](CN(C1)C(=O)COC)CN(C2)Cc1c(cc(cc1)F)Cl)C(=O)O
• Canonical SMILES: COCC(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1Cl)F)C(=O)O
• InChI: InChI=1S/C17H20ClFN2O4/c1-25-8-15(22)21-7-12-6-20(9-17(12,10-21)16(23)24)5-11-2-3-13(19)4-14(11)18/h2-4,12H,5-10H2,1H3,(H,23,24)/t12-,17-/m0/s1
• InChIKey: ZKUGQEXEZZKAIL-SJCJKPOMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 90.0161 cm^3
• Polarizability: 34.770615 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.1594665
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7496182
• LogD (pH = 7.4): -1.8256247
• Log P: -1.750911

供应商提供(Chembridge)

• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 1.14
• LOG S: -2.88