(3aR,6aS)-5-[(8-methoxy-2H-chromen-3-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 669827
• Molecular Formular: C18H20N2O5
• Molecular Mass: 344.3618
• Monoisotopic Mass: 344.13722175
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)CC1=Cc2c(OC1)c(OC)ccc2)C(=O)O
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C18H20N2O5/c1-24-14-4-2-3-12-5-11(8-25-15(12)14)6-20-7-13-16(21)19-9-18(13,10-20)17(22)23/h2-5,13H,6-10H2,1H3,(H,19,21)(H,22,23)/t13-,18+/m0/s1
• InChIKey: LRRCELQGQOJTBZ-SCLBCKFNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aS)-5-[(8-methoxy-2H-chromen-3-yl)methyl]-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aS)-5-[(8-methoxy-2H-chromen-3-yl)methyl]-1-oxo-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aS*)-5-[(8-methoxy-2H-chromen-3-yl)methyl]-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8801832
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.666991
• LogD (pH = 7.4): -2.6758046
• Log P: -2.6666706
• Molar Refractivity: 90.0872 cm^3
• Polarizability: 34.728477 Å^3
• Polar Surface Area: 88.1 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: 1.01
• LOG S: -2.57
• Polar Surface Area: 88.1 Å^2
• Rotatable Bonds: 4