(3R,9aR)-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 382502
• Molecular Formular: C20H24FN5O2
• Molecular Mass: 385.4352632
• Monoisotopic Mass: 385.19140325
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(Cc1cn(nc1)c1cc(F)ccc1)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C20H24FN5O2/c1-13(2)18-20(28)25-7-6-24(12-17(25)19(27)23-18)10-14-9-22-26(11-14)16-5-3-4-15(21)8-16/h3-5,8-9,11,13,17-18H,6-7,10,12H2,1-2H3,(H,23,27)/t17-,18-/m1/s1
• InChIKey: WMPZOPWOOHRQNI-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-(propan-2-yl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-8-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-3-isopropyl-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-8-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-isopropyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.967964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6432129
• LogD (pH = 7.4): 1.4502056
• Log P: 1.4814385
• Molar Refractivity: 102.9793 cm^3
• Polarizability: 39.828423 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -1.67
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3