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

• ChemBase ID: 419610
• Molecular Formular: C15H20N2O5S2
• Molecular Mass: 372.4597
• Monoisotopic Mass: 372.08136375
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1cc(sc1)C(=O)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H20N2O5S2/c1-10(18)13-3-11(7-23-13)4-16-5-12-6-17(24(2,21)22)9-15(12,8-16)14(19)20/h3,7,12H,4-6,8-9H2,1-2H3,(H,19,20)/t12-,15-/m1/s1
• InChIKey: QVGLTOSBGPNHGI-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0810425
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.3299468
• LogD (pH = 7.4): -3.5707462
• Log P: -3.3296938
• Molar Refractivity: 89.4352 cm^3
• Polarizability: 35.362617 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.22
• LOG S: -5.48
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 4