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

• ChemBase ID: 550734
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCC)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: CCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H27N5O2/c1-3-4-18-21(28)25-10-9-24(14-19(25)20(27)23-18)12-16-11-22-26(13-16)17-7-5-15(2)6-8-17/h5-8,11,13,18-19H,3-4,9-10,12,14H2,1-2H3,(H,23,27)/t18-,19+/m0/s1
• InChIKey: DKDVYEHYPALGNN-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 107.9335 cm^3
• Polarizability: 41.906757 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.05621
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0531073
• LogD (pH = 7.4): 1.8971205
• Log P: 1.9317538

供应商提供(Chembridge)

• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 3.19
• LOG S: -1.84