(3aS,6aS)-5-{[4-(difluoromethoxy)phenyl]methyl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 738465
• Molecular Formular: C18H20F2N2O4
• Molecular Mass: 366.3592064
• Monoisotopic Mass: 366.13911357
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1ccc(OC(F)F)cc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1ccc(cc1)OC(F)F)C(=O)O
• InChI: InChI=1S/C18H20F2N2O4/c1-2-7-22-11-18(16(24)25)10-21(9-14(18)15(22)23)8-12-3-5-13(6-4-12)26-17(19)20/h2-6,14,17H,1,7-11H2,(H,24,25)/t14-,18-/m0/s1
• InChIKey: VRXVAVCEHAZWCS-KSSFIOAISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1331356
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7194745
• LogD (pH = 7.4): -0.72245926
• Log P: -0.7185434
• Molar Refractivity: 89.5783 cm^3
• Polarizability: 34.214043 Å^3
• Polar Surface Area: 70.08 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: 2.19
• LOG S: -3.74
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7