(3aR,6aR)-2-[2-(4-fluorophenoxy)ethyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 782286
• Molecular Formular: C16H21FN2O5S
• Molecular Mass: 372.4117432
• Monoisotopic Mass: 372.115521
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCOc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)OCCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H21FN2O5S/c1-25(22,23)19-9-12-8-18(10-16(12,11-19)15(20)21)6-7-24-14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,20,21)/t12-,16-/m1/s1
• InChIKey: UDLPJGKROXDKLE-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-[2-(4-fluorophenoxy)ethyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-[2-(4-fluorophenoxy)ethyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-[2-(4-fluorophenoxy)ethyl]-5-(methylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6994128
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7746098
• LogD (pH = 7.4): -2.8012192
• Log P: -2.7750015
• Molar Refractivity: 88.2985 cm^3
• Polarizability: 35.147427 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.65
• LOG S: -5.39
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5