2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase ID: 368180
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O)CC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C18H26N2O4/c1-24-17-5-3-2-4-12(17)8-19-18(23)11-20-9-13-6-15(21)16(22)7-14(13)10-20/h2-5,13-16,21-22H,6-11H2,1H3,(H,19,23)/t13-,14+,15-,16-/m0/s1
• InChIKey: USHUSUCKGOEBAN-FZKCQIBNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC Traditional name: 2-[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
• Synonyms: 2-[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-N-(2-methoxybenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.877448
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.5037754
• LogD (pH = 7.4): -0.77832115
• Log P: -0.2487795
• Molar Refractivity: 90.7824 cm^3
• Polarizability: 35.632107 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.04
• LOG S: -2.98
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 5