(8R,9aS)-2-(2H-1,3-benzodioxol-5-ylmethyl)-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione

• ChemBase ID: 546607
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: N12[C@H](C(=O)N(CC1=O)Cc1cc3c(OCO3)cc1)C[C@@H](CC2)O
• Canonical SMILES: O[C@@H]1CCN2[C@@H](C1)C(=O)N(CC2=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H18N2O5/c19-11-3-4-18-12(6-11)16(21)17(8-15(18)20)7-10-1-2-13-14(5-10)23-9-22-13/h1-2,5,11-12,19H,3-4,6-9H2/t11-,12+/m1/s1
• InChIKey: PDWIQIZTGHOPMY-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8R,9aS)-2-(2H-1,3-benzodioxol-5-ylmethyl)-8-hydroxy-octahydro-1H-pyrido[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (8R,9aS)-2-(2H-1,3-benzodioxol-5-ylmethyl)-8-hydroxy-hexahydropyrido[1,2-a]piperazine-1,4-dione
• Synonyms: (8R*,9aS*)-2-(1,3-benzodioxol-5-ylmethyl)-8-hydroxytetrahydro-2H-pyrido[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.148281
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8854919
• LogD (pH = 7.4): -0.8854919
• Log P: -0.8854919
• Molar Refractivity: 79.2495 cm^3
• Polarizability: 31.042297 Å^3
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.56
• LOG S: -2.35
• Polar Surface Area: 79.31 Å^2
• Rotatable Bonds: 2