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

• ChemBase ID: 492761
• Molecular Formular: C16H21FN2O4S
• Molecular Mass: 356.4123432
• Monoisotopic Mass: 356.12060638
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)CCN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H21FN2O4S/c1-24(22,23)19-9-13-8-18(10-16(13,11-19)15(20)21)7-6-12-2-4-14(17)5-3-12/h2-5,13H,6-11H2,1H3,(H,20,21)/t13-,16-/m1/s1
• InChIKey: SBWZWTNSRVGYNU-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.932013
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.406179
• LogD (pH = 7.4): -2.4161294
• Log P: -2.4058192
• Molar Refractivity: 87.1139 cm^3
• Polarizability: 34.342007 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.71
• LOG S: -5.33
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4