3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide

• ChemBase ID: 660069
• Molecular Formular: C19H28N2O4
• Molecular Mass: 348.43662
• Monoisotopic Mass: 348.20490739
• SMILES: N1(C[C@H]2[C@H](C[C@@H]([C@@H](C2)O)O)C1)CCC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCN1C[C@@H]2[C@H](C1)C[C@H]([C@H](C2)O)O
• InChI: InChI=1S/C19H28N2O4/c1-25-16-4-2-13(3-5-16)10-20-19(24)6-7-21-11-14-8-17(22)18(23)9-15(14)12-21/h2-5,14-15,17-18,22-23H,6-12H2,1H3,(H,20,24)/t14-,15+,17+,18-
• InChIKey: UIPMTUKEVVQHDJ-YJEJQGFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• IUPAC Traditional name: 3-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-N-[(4-methoxyphenyl)methyl]propanamide
• Synonyms: 3-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-N-(4-methoxybenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886776
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.2643814
• LogD (pH = 7.4): -1.7259005
• Log P: -0.011766774
• Molar Refractivity: 95.4818 cm^3
• Polarizability: 37.469215 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: -0.03
• LOG S: -3.02
• Polar Surface Area: 82.03 Å^2
• Rotatable Bonds: 6