(3aR,6aS)-5-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 719685
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)C/C=C/c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1/C=C/CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C17H20N2O4/c1-23-14-7-3-2-5-12(14)6-4-8-19-9-13-15(20)18-10-17(13,11-19)16(21)22/h2-7,13H,8-11H2,1H3,(H,18,20)(H,21,22)/b6-4+/t13-,17+/m0/s1
• InChIKey: IKWLHGQNRDSLDF-HMBFSZGFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9619892
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9903742
• LogD (pH = 7.4): -2.000386
• Log P: -1.9899707
• Molar Refractivity: 85.8286 cm^3
• Polarizability: 32.90553 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.25
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5