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

• ChemBase ID: 718698
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@@]12([C@H](C(=O)N(C1)CC)CN(C2)Cc1cc(c(cc1)OC)CC=C)C(=O)O
• Canonical SMILES: C=CCc1cc(ccc1OC)CN1C[C@@H]2[C@](C1)(CN(C2=O)CC)C(=O)O
• InChI: InChI=1S/C20H26N2O4/c1-4-6-15-9-14(7-8-17(15)26-3)10-21-11-16-18(23)22(5-2)13-20(16,12-21)19(24)25/h4,7-9,16H,1,5-6,10-13H2,2-3H3,(H,24,25)/t16-,20-/m0/s1
• InChIKey: OSTREIQBVOFZCP-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.121655
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9221028
• LogD (pH = 7.4): -0.92506206
• Log P: -0.92119735
• Molar Refractivity: 99.4426 cm^3
• Polarizability: 38.33684 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: 2.69
• LOG S: -4.11
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 7