1-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase ID: 825729
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: n1(c(=O)cc(c2c1cccc2)C)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)Cn1c(=O)cc(c2c1cccc2)C
• InChI: InChI=1S/C20H24N2O4/c1-12-6-19(25)22(16-5-3-2-4-15(12)16)11-20(26)21-9-13-7-17(23)18(24)8-14(13)10-21/h2-6,13-14,17-18,23-24H,7-11H2,1H3/t13-,14+,17+,18-
• InChIKey: NPDYPCOLUVQSEV-PURYLZLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]-2-oxoethyl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 1-{2-[(3aR,5R,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]-2-oxoethyl}-4-methylquinolin-2-one
• Synonyms: 1-{2-[(3aR*,5R*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]-2-oxoethyl}-4-methyl-2(1H)-quinolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.879041
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.021471795
• LogD (pH = 7.4): -0.02147189
• Log P: -0.021471746
• Molar Refractivity: 97.2923 cm^3
• Polarizability: 37.417473 Å^3
• Polar Surface Area: 81.08 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: 0.88
• LOG S: -2.55
• Polar Surface Area: 82.77 Å^2
• Rotatable Bonds: 2