(3aR,6aS)-5-[2-(1H-1,3-benzodiazol-2-ylmethoxy)acetyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 662030
• Molecular Formular: C17H18N4O5
• Molecular Mass: 358.34862
• Monoisotopic Mass: 358.1277197
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C(=O)COCc1nc2c([nH]1)cccc2)C(=O)O
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H18N4O5/c22-14(7-26-6-13-19-11-3-1-2-4-12(11)20-13)21-5-10-15(23)18-8-17(10,9-21)16(24)25/h1-4,10H,5-9H2,(H,18,23)(H,19,20)(H,24,25)/t10-,17+/m0/s1
• InChIKey: SFAWVIQBIJWXIK-DYZYQPBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-[2-(1H-1,3-benzodiazol-2-ylmethoxy)acetyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-[2-(1H-1,3-benzodiazol-2-ylmethoxy)acetyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[(1H-benzimidazol-2-ylmethoxy)acetyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6257007
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.1043882
• LogD (pH = 7.4): -4.5779166
• Log P: -2.4671984
• Molar Refractivity: 88.0089 cm^3
• Polarizability: 35.30221 Å^3
• Polar Surface Area: 124.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.24
• LOG S: -2.92
• Polar Surface Area: 124.62 Å^2
• Rotatable Bonds: 5