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

• ChemBase ID: 580103
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1ccc(cc1)OCCO)C(=O)O
• Canonical SMILES: OCCOc1ccc(cc1)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C16H20N2O5/c19-5-6-23-12-3-1-11(2-4-12)7-18-8-13-14(20)17-9-16(13,10-18)15(21)22/h1-4,13,19H,5-10H2,(H,17,20)(H,21,22)/t13-,16+/m0/s1
• InChIKey: BFPQGSYIRSORMK-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.985335
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.291048
• LogD (pH = 7.4): -3.293973
• Log P: -3.2904072
• Molar Refractivity: 81.8023 cm^3
• Polarizability: 31.90044 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.89
• LOG S: -2.09
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 6