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

• ChemBase ID: 545089
• Molecular Formular: C17H22N2O6S
• Molecular Mass: 382.43138
• Monoisotopic Mass: 382.11985743
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)C(=O)Cc1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1CC(=O)N1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C17H22N2O6S/c1-25-14-6-4-3-5-12(14)7-15(20)18-8-13-9-19(26(2,23)24)11-17(13,10-18)16(21)22/h3-6,13H,7-11H2,1-2H3,(H,21,22)/t13-,17-/m1/s1
• InChIKey: PSGQZOKNEIFDTQ-CXAGYDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.6105232
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8126771
• LogD (pH = 7.4): -4.266807
• Log P: -0.92746735
• Molar Refractivity: 92.9862 cm^3
• Polarizability: 36.97326 Å^3
• Polar Surface Area: 104.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 1
• Log P: 0.74
• LOG S: -2.62
• Polar Surface Area: 104.22 Å^2