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

• ChemBase ID: 492699
• Molecular Formular: C18H25FN2O4
• Molecular Mass: 352.4005032
• Monoisotopic Mass: 352.17983551
• SMILES: [C@]12([C@@H](CN(C1)Cc1c(cc(cc1)OC)F)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)Cc1ccc(cc1F)OC)C(=O)O
• InChI: InChI=1S/C18H25FN2O4/c1-24-6-5-20-9-14-10-21(12-18(14,11-20)17(22)23)8-13-3-4-15(25-2)7-16(13)19/h3-4,7,14H,5-6,8-12H2,1-2H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: TXSYIJTUAFESJM-RDTXWAMCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4626458
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9993649
• LogD (pH = 7.4): -1.7325788
• Log P: -1.6556134
• Molar Refractivity: 91.9934 cm^3
• Polarizability: 35.616272 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: 1.44
• LOG S: -5.07
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 7