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

• ChemBase ID: 741356
• Molecular Formular: C23H31N5O3
• Molecular Mass: 425.52394
• Monoisotopic Mass: 425.24268988
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CC(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)CC(C)C)C
• InChI: InChI=1S/C23H31N5O3/c1-16(2)11-19-23(30)27-10-9-26(15-20(27)22(29)25(19)3)13-17-12-24-28(14-17)18-7-5-6-8-21(18)31-4/h5-8,12,14,16,19-20H,9-11,13,15H2,1-4H3/t19-,20+/m0/s1
• InChIKey: TWGFSVBXEATMQK-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-3-(2-methylpropyl)-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,9aR)-8-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-2-methyl-3-(2-methylpropyl)-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-3-isobutyl-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-methyltetrahydro-2H-pyrazino[1,2-a]pyrazine-1,4(3H,6H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.636406
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8892709
• LogD (pH = 7.4): 1.736511
• Log P: 1.7713562
• Molar Refractivity: 118.8008 cm^3
• Polarizability: 46.352615 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.93
• LOG S: -1.08
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4