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

• ChemBase ID: 585179
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1ccccc1
• InChI: InChI=1S/C15H20N2O4S/c1-22(20,21)17-9-13-8-16(7-12-5-3-2-4-6-12)10-15(13,11-17)14(18)19/h2-6,13H,7-11H2,1H3,(H,18,19)/t13-,15-/m1/s1
• InChIKey: OVCHXJDMQOKOTM-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0902755
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.837158
• LogD (pH = 7.4): -2.8494954
• Log P: -2.8365865
• Molar Refractivity: 82.1425 cm^3
• Polarizability: 32.840183 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: 1.19
• LOG S: -4.65
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3