(8R,9aS)-8-hydroxy-2-[(1-hydroxycyclohexyl)methyl]-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 664026
• Molecular Formular: C15H24N2O4
• Molecular Mass: 296.36206
• Monoisotopic Mass: 296.17360726
• SMILES: N12[C@H](C(=O)N(CC1=O)CC1(O)CCCCC1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CC1(O)CCCCC1
• InChI: InChI=1S/C15H24N2O4/c18-11-4-7-17-12(8-11)14(20)16(9-13(17)19)10-15(21)5-2-1-3-6-15/h11-12,18,21H,1-10H2/t11-,12+/m1/s1
• InChIKey: WTCUWIHXDVANJK-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.322631
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2002612
• LogD (pH = 7.4): -1.2002612
• Log P: -1.2002612
• Molar Refractivity: 76.0661 cm^3
• Polarizability: 29.904785 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: -0.03
• LOG S: -2.64
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 2