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

• ChemBase ID: 784472
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O)CC(=O)NCCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CCNC(=O)CN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H28N2O4/c1-25-18-5-3-2-4-13(18)6-7-20-19(24)12-21-10-14-8-16(22)17(23)9-15(14)11-21/h2-5,14-17,22-23H,6-12H2,1H3,(H,20,24)/t14-,15+,16+,17-
• InChIKey: SQIHQMAPMGPOEA-ZYGGUILKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.885325
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3237517
• LogD (pH = 7.4): -0.57491386
• Log P: 0.039881695
• Molar Refractivity: 95.5374 cm^3
• Polarizability: 37.471355 Å^3
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.69
• LOG S: -2.33
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 6