(3aR,6aS)-5-[(5-bromothiophen-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 612391
• Molecular Formular: C12H13BrN2O3S
• Molecular Mass: 345.21222
• Monoisotopic Mass: 343.98302529
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1sc(cc1)Br)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccc(s1)Br)C(=O)O
• InChI: InChI=1S/C12H13BrN2O3S/c13-9-2-1-7(19-9)3-15-4-8-10(16)14-5-12(8,6-15)11(17)18/h1-2,8H,3-6H2,(H,14,16)(H,17,18)/t8-,12+/m0/s1
• InChIKey: RZELLNCFTPNIIY-QPUJVOFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-[(5-bromothiophen-2-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-[(5-bromothiophen-2-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[(5-bromo-2-thienyl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.817201
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5922828
• LogD (pH = 7.4): -1.6481925
• Log P: -1.5933543
• Molar Refractivity: 72.7194 cm^3
• Polarizability: 28.602795 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.31
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3