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

• ChemBase ID: 667967
• Molecular Formular: C21H22N2O4
• Molecular Mass: 366.41038
• Monoisotopic Mass: 366.15795719
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC=C)CN(C2)Cc1cc(c2occc2)ccc1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)Cc1cccc(c1)c1ccco1)C(=O)O
• InChI: InChI=1S/C21H22N2O4/c1-2-8-23-14-21(20(25)26)13-22(12-17(21)19(23)24)11-15-5-3-6-16(10-15)18-7-4-9-27-18/h2-7,9-10,17H,1,8,11-14H2,(H,25,26)/t17-,21-/m0/s1
• InChIKey: SONZMRVGAIWIPO-UWJYYQICSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8998168
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7869495
• LogD (pH = 7.4): -0.78064895
• Log P: -0.7792884
• Molar Refractivity: 100.6333 cm^3
• Polarizability: 39.941402 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.16
• LOG S: -4.57
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6