(3aR,6aS)-5-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 578273
• Molecular Formular: C17H18N2O6
• Molecular Mass: 346.33462
• Monoisotopic Mass: 346.11648631
• SMILES: [C@]12([C@H](C(=O)NC2)CN(C1)C(=O)CCc1cc2c(OCO2)cc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)C(=O)CCc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C17H18N2O6/c20-14(4-2-10-1-3-12-13(5-10)25-9-24-12)19-6-11-15(21)18-7-17(11,8-19)16(22)23/h1,3,5,11H,2,4,6-9H2,(H,18,21)(H,22,23)/t11-,17+/m0/s1
• InChIKey: LDZVKJJBKNIGPU-APPDUMDISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.836533
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9740635
• LogD (pH = 7.4): -3.552365
• Log P: -0.30713916
• Molar Refractivity: 83.7952 cm^3
• Polarizability: 32.83642 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.13
• LOG S: -3.15
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 4