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

• ChemBase ID: 340810
• Molecular Formular: C15H20N2O4
• Molecular Mass: 292.3303
• Monoisotopic Mass: 292.14230713
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)C1CCC1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)C1CCC1)C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-2-6-16-8-15(14(20)21)9-17(7-11(15)13(16)19)12(18)10-4-3-5-10/h2,10-11H,1,3-9H2,(H,20,21)/t11-,15+/m0/s1
• InChIKey: OVZWLFUGKTZNDZ-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.233613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3169246
• LogD (pH = 7.4): -3.0403018
• Log P: -0.029990342
• Molar Refractivity: 74.765 cm^3
• Polarizability: 28.944246 Å^3
• Polar Surface Area: 77.92 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: 0.89
• LOG S: -2.09
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 4