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

• ChemBase ID: 429148
• Molecular Formular: C19H24N2O4
• Molecular Mass: 344.40486
• Monoisotopic Mass: 344.17360726
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(c(cc1)OCC)CC=C)C(=O)O
• Canonical SMILES: C=CCc1cc(ccc1OCC)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C19H24N2O4/c1-3-5-14-8-13(6-7-16(14)25-4-2)9-21-10-15-17(22)20-11-19(15,12-21)18(23)24/h3,6-8,15H,1,4-5,9-12H2,2H3,(H,20,22)(H,23,24)/t15-,19+/m0/s1
• InChIKey: WXHTVSUBANZJKR-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.985428
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1455353
• LogD (pH = 7.4): -1.1489117
• Log P: -1.1449068
• Molar Refractivity: 94.5459 cm^3
• Polarizability: 36.499096 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.64
• LOG S: -3.11
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 7