(3aS,6aS)-2-[(2,4-difluoro-3-methoxyphenyl)methyl]-5-(2-methoxyethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 537115
• Molecular Formular: C18H24F2N2O4
• Molecular Mass: 370.3909664
• Monoisotopic Mass: 370.1704137
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(c(c(cc1)F)OC)F)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(c(c1F)OC)F)C(=O)O
• InChI: InChI=1S/C18H24F2N2O4/c1-25-6-5-21-8-13-9-22(11-18(13,10-21)17(23)24)7-12-3-4-14(19)16(26-2)15(12)20/h3-4,13H,5-11H2,1-2H3,(H,23,24)/t13-,18-/m1/s1
• InChIKey: YEEVPQBSOLBTQC-FZKQIMNGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.357022
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3733213
• LogD (pH = 7.4): -1.5155289
• Log P: -1.4923494
• Molar Refractivity: 92.2098 cm^3
• Polarizability: 35.36957 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.38
• LOG S: -5.15
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7