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

• ChemBase ID: 548640
• Molecular Formular: C22H30N6O2
• Molecular Mass: 410.5126
• Monoisotopic Mass: 410.24302423
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C22H30N6O2/c1-16-5-7-18(8-6-16)28-14-17(12-24-28)13-26-10-11-27-20(15-26)21(29)25-19(22(27)30)4-2-3-9-23/h5-8,12,14,19-20H,2-4,9-11,13,15,23H2,1H3,(H,25,29)/t19-,20+/m0/s1
• InChIKey: DCVHWNIFBKYDLT-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.202566
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0696316
• LogD (pH = 7.4): -1.7988805
• Log P: 0.5539246
• Molar Refractivity: 116.1207 cm^3
• Polarizability: 45.275345 Å^3
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.83
• LOG S: -0.71
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 7