1-{4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]thiophen-2-yl}ethan-1-one

• ChemBase ID: 607318
• Molecular Formular: C13H16N2O2S
• Molecular Mass: 264.34334
• Monoisotopic Mass: 264.09324876
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)CNC3)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1csc(c1)C(=O)C)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C13H16N2O2S/c1-8(16)12-2-9(7-18-12)13(17)15-5-10-3-14-4-11(10)6-15/h2,7,10-11,14H,3-6H2,1H3/t10-,11+
• InChIKey: MSVFVZNELXMBGP-PHIMTYICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]thiophen-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]thiophen-2-yl}ethanone
• Synonyms: 1-{4-[(3aR*,6aS*)-hexahydropyrrolo[3,4-c]pyrrol-2(1H)-ylcarbonyl]-2-thienyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3084323
• LogD (pH = 7.4): -3.1721094
• Log P: -0.068457864
• Molar Refractivity: 70.5373 cm^3
• Polarizability: 26.734217 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.25
• LOG S: -2.23
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 2