1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one

• ChemBase ID: 764473
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(n2c(nc1C)cccc2)CC(=O)N1C[C@H]2[C@@H](C1)C[C@@H]([C@@H](C2)O)O
• Canonical SMILES: O[C@@H]1C[C@H]2CN(C[C@H]2C[C@@H]1O)C(=O)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C18H23N3O3/c1-11-14(21-5-3-2-4-17(21)19-11)8-18(24)20-9-12-6-15(22)16(23)7-13(12)10-20/h2-5,12-13,15-16,22-23H,6-10H2,1H3/t12-,13+,15+,16-
• InChIKey: VEUSNKTXBAKDMY-UPUJQMMVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethan-1-one
• IUPAC Traditional name: 1-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-{2-methylimidazo[1,2-a]pyridin-3-yl}ethanone
• Synonyms: (3aR*,5R*,6S*,7aS*)-2-[(2-methylimidazo[1,2-a]pyridin-3-yl)acetyl]octahydro-1H-isoindole-5,6-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5319048
• LogD (pH = 7.4): -0.8371831
• Log P: -0.8113891
• Molar Refractivity: 90.2436 cm^3
• Polarizability: 34.47845 Å^3
• Polar Surface Area: 78.07 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: 0.12
• LOG S: -3.02
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 2