(3R,9aR)-3-(hydroxymethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 527616
• Molecular Formular: C18H25N3O5
• Molecular Mass: 363.4082
• Monoisotopic Mass: 363.17942092
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)CO)CN(Cc1cc(c(cc1)OC)COC)CC2
• Canonical SMILES: COCc1cc(ccc1OC)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)CO
• InChI: InChI=1S/C18H25N3O5/c1-25-11-13-7-12(3-4-16(13)26-2)8-20-5-6-21-15(9-20)17(23)19-14(10-22)18(21)24/h3-4,7,14-15,22H,5-6,8-11H2,1-2H3,(H,19,23)/t14-,15-/m1/s1
• InChIKey: PRNPLGAXQZCMFA-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-3-(hydroxymethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-3-(hydroxymethyl)-8-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-3-(hydroxymethyl)-8-[4-methoxy-3-(methoxymethyl)benzyl]tetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.51941
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.0233114
• LogD (pH = 7.4): -1.0176963
• Log P: -0.9633817
• Molar Refractivity: 94.9796 cm^3
• Polarizability: 36.95437 Å^3
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.32
• LOG S: 0.51
• Polar Surface Area: 91.34 Å^2
• Rotatable Bonds: 4