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

• ChemBase ID: 544391
• Molecular Formular: C15H22N2O5
• Molecular Mass: 310.34558
• Monoisotopic Mass: 310.15287181
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(C1)C(=O)CCOCC)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)C(=O)CCOCC)C(=O)O
• InChI: InChI=1S/C15H22N2O5/c1-3-6-16-9-15(14(20)21)10-17(8-11(15)13(16)19)12(18)5-7-22-4-2/h3,11H,1,4-10H2,2H3,(H,20,21)/t11-,15+/m0/s1
• InChIKey: DTCVRMNZYGQQCQ-XHDPSFHLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.073414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.273797
• LogD (pH = 7.4): -3.9501183
• Log P: -0.83465606
• Molar Refractivity: 78.6662 cm^3
• Polarizability: 30.39485 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -1.89
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 7