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

• ChemBase ID: 855237
• Molecular Formular: C15H16ClN3O3
• Molecular Mass: 321.75884
• Monoisotopic Mass: 321.08801907
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)c1ncc(cc1)Cl)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1ccc(cn1)Cl)C(=O)O
• InChI: InChI=1S/C15H16ClN3O3/c1-2-5-18-8-15(14(21)22)9-19(7-11(15)13(18)20)12-4-3-10(16)6-17-12/h2-4,6,11H,1,5,7-9H2,(H,21,22)/t11-,15+/m0/s1
• InChIKey: MMTKAKRKYUUSJL-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7825224
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21424665
• LogD (pH = 7.4): -1.8050236
• Log P: 0.5454078
• Molar Refractivity: 81.9535 cm^3
• Polarizability: 30.97744 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.6
• LOG S: -2.91
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 4