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

• ChemBase ID: 320087
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H](C(C)C)C(=O)N2[C@@H]1CN(CC2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C21H27N5O2/c1-14(2)18-21(28)26-10-9-25(13-17(26)20(27)22-18)12-16-11-24(3)23-19(16)15-7-5-4-6-8-15/h4-8,11,14,17-18H,9-10,12-13H2,1-3H3,(H,22,27)/t17-,18-/m1/s1
• InChIKey: GWUMJKUGRKDFFR-QZTJIDSGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.248221
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19999933
• LogD (pH = 7.4): 1.5669233
• Log P: 1.7138538
• Molar Refractivity: 118.0688 cm^3
• Polarizability: 42.583603 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: 2.42
• LOG S: -0.81
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3