(3aR,6aR)-2-methanesulfonyl-5-[(2E)-3-phenylprop-2-en-1-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 325533
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)C/C=C/c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)C/C=C/c1ccccc1
• InChI: InChI=1S/C17H22N2O4S/c1-24(22,23)19-11-15-10-18(12-17(15,13-19)16(20)21)9-5-8-14-6-3-2-4-7-14/h2-8,15H,9-13H2,1H3,(H,20,21)/b8-5+/t15-,17-/m1/s1
• InChIKey: RVRLADXQKXVECR-XNHCWWPPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.039891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2251115
• LogD (pH = 7.4): -2.2578804
• Log P: -2.225246
• Molar Refractivity: 92.4611 cm^3
• Polarizability: 36.33424 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: 1.89
• LOG S: -5.44
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4