2-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 624537
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: n12c(nc(cc1=O)CN1C[C@H]3[C@@H](C1)C[C@@H]([C@H](C3)O)O)cc(cc2)C
• Canonical SMILES: O[C@H]1C[C@@H]2CN(C[C@@H]2C[C@@H]1O)Cc1cc(=O)n2c(n1)cc(cc2)C
• InChI: InChI=1S/C18H23N3O3/c1-11-2-3-21-17(4-11)19-14(7-18(21)24)10-20-8-12-5-15(22)16(23)6-13(12)9-20/h2-4,7,12-13,15-16,22-23H,5-6,8-10H2,1H3/t12-,13+,15-,16-/m0/s1
• InChIKey: LSSHQZOVHVAFOQ-XRGAULLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydro-1H-isoindol-2-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-{[(3aR,5S,6S,7aS)-5,6-dihydroxy-octahydroisoindol-2-yl]methyl}-8-methylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-{[(3aR*,5S*,6S*,7aS*)-5,6-dihydroxyoctahydro-2H-isoindol-2-yl]methyl}-8-methyl-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8972225
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8060725
• LogD (pH = 7.4): -1.0345763
• Log P: -0.25513077
• Molar Refractivity: 93.2157 cm^3
• Polarizability: 34.9575 Å^3
• Polar Surface Area: 76.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.36
• LOG S: -1.91
• Polar Surface Area: 78.07 Å^2
• Rotatable Bonds: 2