(8R,9aS)-8-hydroxy-2-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 615347
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: N1(C(=O)[C@H]2N(C(=O)C1)CC[C@H](C2)O)Cc1c(n2nccc2)cccc1
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1ccccc1n1cccn1
• InChI: InChI=1S/C18H20N4O3/c23-14-6-9-21-16(10-14)18(25)20(12-17(21)24)11-13-4-1-2-5-15(13)22-8-3-7-19-22/h1-5,7-8,14,16,23H,6,9-12H2/t14-,16+/m1/s1
• InChIKey: QPUFZSZIENGXMG-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R,9aS)-8-hydroxy-2-{[2-(1H-pyrazol-1-yl)phenyl]methyl}-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (8R,9aS)-8-hydroxy-2-{[2-(pyrazol-1-yl)phenyl]methyl}-hexahydropyrido[1,2-a]piperazine-1,4-dione
• Synonyms: (8R*,9aS*)-8-hydroxy-2-[2-(1H-pyrazol-1-yl)benzyl]tetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.148281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4229636
• LogD (pH = 7.4): -0.42290756
• Log P: -0.42290685
• Molar Refractivity: 91.8443 cm^3
• Polarizability: 35.572014 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.08
• LOG S: -2.93
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 3