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

• ChemBase ID: 834658
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1(C[C@H]2[C@H](C[C@@H]([C@H](C2)O)O)C1)CCC(=O)NCc1c(Cl)cccc1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCN1C[C@@H]2[C@H](C1)C[C@@H]([C@H](C2)O)O
• InChI: InChI=1S/C18H25ClN2O3/c19-15-4-2-1-3-12(15)9-20-18(24)5-6-21-10-13-7-16(22)17(23)8-14(13)11-21/h1-4,13-14,16-17,22-23H,5-11H2,(H,20,24)/t13-,14+,16-,17-/m0/s1
• InChIKey: FQEBAXOZQWVNRC-FSDCSDTHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.857552
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.4998953
• LogD (pH = 7.4): -0.9580788
• Log P: 0.74994916
• Molar Refractivity: 93.8234 cm^3
• Polarizability: 36.831684 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.65
• LOG S: -2.33
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 5