(3aS,6aS)-2-[2-(2-ethylphenoxy)ethyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 711203
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: [C@@]12([C@H](C(=O)N(C1)CCOc1c(CC)cccc1)CNC2)C(=O)O
• Canonical SMILES: CCc1ccccc1OCCN1C[C@@]2([C@H](C1=O)CNC2)C(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-2-12-5-3-4-6-14(12)23-8-7-19-11-17(16(21)22)10-18-9-13(17)15(19)20/h3-6,13,18H,2,7-11H2,1H3,(H,21,22)/t13-,17-/m0/s1
• InChIKey: MYYYYQKZKCIAAJ-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9478378
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4659965
• LogD (pH = 7.4): -1.4652933
• Log P: -1.4651334
• Molar Refractivity: 84.2306 cm^3
• Polarizability: 33.00546 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -3.41
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6