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

• ChemBase ID: 680470
• Molecular Formular: C16H19FN2O5S
• Molecular Mass: 370.3958632
• Monoisotopic Mass: 370.09987094
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)C(=O)Cc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H19FN2O5S/c1-25(23,24)19-8-12-7-18(9-16(12,10-19)15(21)22)14(20)6-11-2-4-13(17)5-3-11/h2-5,12H,6-10H2,1H3,(H,21,22)/t12-,16-/m1/s1
• InChIKey: TUDUREQYQXDQDX-MLGOLLRUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6542895
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.470057
• LogD (pH = 7.4): -3.9504108
• Log P: -0.62709415
• Molar Refractivity: 86.7394 cm^3
• Polarizability: 34.194675 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.87
• LOG S: -2.64
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3