(3aR,6aS)-5-[(2-ethoxyphenyl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 325679
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(OCC)cccc1)C(=O)O
• Canonical SMILES: CCOc1ccccc1CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-2-22-13-6-4-3-5-11(13)7-18-8-12-14(19)17-9-16(12,10-18)15(20)21/h3-6,12H,2,7-10H2,1H3,(H,17,19)(H,20,21)/t12-,16+/m0/s1
• InChIKey: NPGMCFJVSGJETQ-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.031177
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.243911
• LogD (pH = 7.4): -2.24961
• Log P: -2.2432675
• Molar Refractivity: 80.2586 cm^3
• Polarizability: 31.241816 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: 0.62
• LOG S: -1.95
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5