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

• ChemBase ID: 481676
• Molecular Formular: C20H24ClN5O2
• Molecular Mass: 401.88986
• Monoisotopic Mass: 401.16185271
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(Cc1cn(nc1)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C20H24ClN5O2/c1-13(2)18-20(28)25-8-7-24(12-17(25)19(27)23-18)10-14-9-22-26(11-14)16-6-4-3-5-15(16)21/h3-6,9,11,13,17-18H,7-8,10,12H2,1-2H3,(H,23,27)/t17-,18-/m1/s1
• InChIKey: RMFAMQDPAJZIMF-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.714088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1081556
• LogD (pH = 7.4): 1.9117498
• Log P: 1.9427812
• Molar Refractivity: 107.5677 cm^3
• Polarizability: 42.03945 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: 3.47
• LOG S: -1.81
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3