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

• ChemBase ID: 653225
• Molecular Formular: C15H20N4O4
• Molecular Mass: 320.3437
• Monoisotopic Mass: 320.14845514
• SMILES: [C@@]12([C@H](C(=O)N(C1)Cc1nc(on1)C1CCCC1)CNC2)C(=O)O
• Canonical SMILES: O=C1N(Cc2noc(n2)C2CCCC2)C[C@@]2([C@H]1CNC2)C(=O)O
• InChI: InChI=1S/C15H20N4O4/c20-13-10-5-16-7-15(10,14(21)22)8-19(13)6-11-17-12(23-18-11)9-3-1-2-4-9/h9-10,16H,1-8H2,(H,21,22)/t10-,15-/m0/s1
• InChIKey: ARUKQCCPXJDNRB-BONVTDFDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9591818
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3875165
• LogD (pH = 7.4): -2.386809
• Log P: -2.386655
• Molar Refractivity: 79.8175 cm^3
• Polarizability: 30.515831 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.66
• LOG S: -2.1
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 4