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

• ChemBase ID: 782779
• Molecular Formular: C12H12ClN3O3
• Molecular Mass: 281.69498
• Monoisotopic Mass: 281.05671894
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)c1ncc(cc1)Cl)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)c1ccc(cn1)Cl)C(=O)O
• InChI: InChI=1S/C12H12ClN3O3/c13-7-1-2-9(14-3-7)16-4-8-10(17)15-5-12(8,6-16)11(18)19/h1-3,8H,4-6H2,(H,15,17)(H,18,19)/t8-,12+/m0/s1
• InChIKey: MXEKYARWUCSDGB-QPUJVOFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.32
• LOG S: -2.29
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2

JChem

• H Donor: 2
• LogD (pH = 5.5): -1.3862606
• LogD (pH = 7.4): -2.8661249
• Log P: -0.54382336
• Molar Refractivity: 67.8941 cm^3
• Polarizability: 25.761295 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5857065
• H Acceptors: 5