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

• ChemBase ID: 828175
• Molecular Formular: C17H24N2O5S
• Molecular Mass: 368.44786
• Monoisotopic Mass: 368.14059288
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)CCCOc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)CCCOc1ccccc1
• InChI: InChI=1S/C17H24N2O5S/c1-25(22,23)19-11-14-10-18(12-17(14,13-19)16(20)21)8-5-9-24-15-6-3-2-4-7-15/h2-4,6-7,14H,5,8-13H2,1H3,(H,20,21)/t14-,17-/m1/s1
• InChIKey: IRUZGYXQZFKKGO-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8145878
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.858011
• LogD (pH = 7.4): -2.8682177
• Log P: -2.8578098
• Molar Refractivity: 92.9475 cm^3
• Polarizability: 37.219646 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.95
• LOG S: -5.62
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 6