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

• ChemBase ID: 323528
• Molecular Formular: C21H27N5O3
• Molecular Mass: 397.47078
• Monoisotopic Mass: 397.21138975
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C(C)C)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@@H](C2=O)C(C)C
• InChI: InChI=1S/C21H27N5O3/c1-14(2)19-21(28)25-9-8-24(13-17(25)20(27)23-19)11-15-10-22-26(12-15)16-6-4-5-7-18(16)29-3/h4-7,10,12,14,17,19H,8-9,11,13H2,1-3H3,(H,23,27)/t17-,19-/m1/s1
• InChIKey: WVQURHOYVMMWPD-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.953264
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3552579
• LogD (pH = 7.4): 1.1508219
• Log P: 1.1810653
• Molar Refractivity: 109.2261 cm^3
• Polarizability: 42.67362 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.8
• LOG S: -1.3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3