(8R,9aS)-2-[2-(cyclohex-1-en-1-yl)ethyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 623963
• Molecular Formular: C16H24N2O3
• Molecular Mass: 292.37336
• Monoisotopic Mass: 292.17869264
• SMILES: N12[C@H](C(=O)N(CC1=O)CCC1=CCCCC1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)CCC1=CCCCC1
• InChI: InChI=1S/C16H24N2O3/c19-13-7-9-18-14(10-13)16(21)17(11-15(18)20)8-6-12-4-2-1-3-5-12/h4,13-14,19H,1-3,5-11H2/t13-,14+/m1/s1
• InChIKey: PCQDMXGKDFDQHA-KGLIPLIRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R,9aS)-2-[2-(cyclohex-1-en-1-yl)ethyl]-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (8R,9aS)-2-[2-(cyclohex-1-en-1-yl)ethyl]-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• Synonyms: (8R*,9aS*)-2-(2-cyclohex-1-en-1-ylethyl)-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.14829
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15787974
• LogD (pH = 7.4): -0.15787975
• Log P: -0.15787974
• Molar Refractivity: 80.143 cm^3
• Polarizability: 30.832163 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.89
• LOG S: -2.1
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3