2-(2,3-dihydro-1H-isoindol-2-yl)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one

• ChemBase ID: 826488
• Molecular Formular: C16H22N2O3
• Molecular Mass: 290.35748
• Monoisotopic Mass: 290.16304257
• SMILES: N1(C(=O)CN2Cc3c(C2)cccc3)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CN1Cc2c(C1)cccc2
• InChI: InChI=1S/C16H22N2O3/c1-16(21)6-7-18(10-14(16)19)15(20)11-17-8-12-4-2-3-5-13(12)9-17/h2-5,14,19,21H,6-11H2,1H3/t14-,16+/m0/s1
• InChIKey: FGLLAILEVPNKDA-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-isoindol-2-yl)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(1,3-dihydroisoindol-2-yl)-1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]ethanone
• Synonyms: (3S*,4R*)-1-(1,3-dihydro-2H-isoindol-2-ylacetyl)-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466482
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.228633
• LogD (pH = 7.4): -0.34587082
• Log P: -0.3073957
• Molar Refractivity: 80.3151 cm^3
• Polarizability: 31.258902 Å^3
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -1.86
• Polar Surface Area: 64.01 Å^2
• Rotatable Bonds: 2