(3aR,6aR)-2-[(3-fluoro-2-methylphenyl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 629022
• Molecular Formular: C16H21FN2O4S
• Molecular Mass: 356.4123432
• Monoisotopic Mass: 356.12060638
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(c(F)ccc1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1cccc(c1C)F
• InChI: InChI=1S/C16H21FN2O4S/c1-11-12(4-3-5-14(11)17)6-18-7-13-8-19(24(2,22)23)10-16(13,9-18)15(20)21/h3-5,13H,6-10H2,1-2H3,(H,20,21)/t13-,16-/m1/s1
• InChIKey: XRQFKZJQWGNZGE-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1194272
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1790853
• LogD (pH = 7.4): -2.2063596
• Log P: -2.1788893
• Molar Refractivity: 87.4001 cm^3
• Polarizability: 34.34104 Å^3
• Polar Surface Area: 77.92 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: 1.7
• LOG S: -5.32
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3