(3aS,6aS)-2-(2-methoxyethyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 851658
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: [C@@]12([C@H](CN(C1)CCOC)CN(C2)C/C=C/c1ccccc1)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C/C=C/c1ccccc1)C(=O)O
• InChI: InChI=1S/C19H26N2O3/c1-24-11-10-21-13-17-12-20(14-19(17,15-21)18(22)23)9-5-8-16-6-3-2-4-7-16/h2-8,17H,9-15H2,1H3,(H,22,23)/b8-5+/t17-,19-/m0/s1
• InChIKey: PUXCFHFSJWJCRU-FYXZTFBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(2-methoxyethyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(2-methoxyethyl)-5-[(2E)-3-phenylprop-2-en-1-yl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(2-methoxyethyl)-5-[(2E)-3-phenylprop-2-en-1-yl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.7744577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9906576
• LogD (pH = 7.4): -1.352139
• Log P: -1.0364357
• Molar Refractivity: 95.6324 cm^3
• Polarizability: 36.897858 Å^3
• Polar Surface Area: 53.01 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: 2.13
• LOG S: -5.5
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 7