(3aR,6aR)-2-(oxan-4-yl)-5-(thiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 618903
• Molecular Formular: C17H22N2O4S
• Molecular Mass: 350.43258
• Monoisotopic Mass: 350.13002819
• SMILES: [C@]12([C@@H](CN(C1)C(=O)c1sccc1)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O)c1cccs1
• InChI: InChI=1S/C17H22N2O4S/c20-15(14-2-1-7-24-14)19-9-12-8-18(13-3-5-23-6-4-13)10-17(12,11-19)16(21)22/h1-2,7,12-13H,3-6,8-11H2,(H,21,22)/t12-,17-/m1/s1
• InChIKey: SNWQOAFFGMEJLR-SJKOYZFVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-(oxan-4-yl)-5-(thiophene-2-carbonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-(oxan-4-yl)-5-(thiophene-2-carbonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-(tetrahydro-2H-pyran-4-yl)-5-(2-thienylcarbonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5208945
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3324184
• LogD (pH = 7.4): -2.32879
• Log P: -2.32881
• Molar Refractivity: 89.9648 cm^3
• Polarizability: 34.57071 Å^3
• Polar Surface Area: 70.08 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: 2.48
• LOG S: -3.87
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 3