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

• ChemBase ID: 757825
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: N12[C@H](C(=O)N(CC1=O)CCCc1c(OC)cccc1)C[C@@H](CC2)O
• Canonical SMILES: COc1ccccc1CCCN1CC(=O)N2[C@H](C1=O)C[C@@H](CC2)O
• InChI: InChI=1S/C18H24N2O4/c1-24-16-7-3-2-5-13(16)6-4-9-19-12-17(22)20-10-8-14(21)11-15(20)18(19)23/h2-3,5,7,14-15,21H,4,6,8-12H2,1H3/t14-,15+/m1/s1
• InChIKey: GQDQTCORJGQABS-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.148291
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06683325
• LogD (pH = 7.4): 0.06683324
• Log P: 0.06683326
• Molar Refractivity: 89.3018 cm^3
• Polarizability: 34.709747 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 0.77
• LOG S: -2.28