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

• ChemBase ID: 697884
• Molecular Formular: C18H20ClN5O2
• Molecular Mass: 373.8367
• Monoisotopic Mass: 373.13055259
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(Cc1cn(nc1)c1cc(Cl)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN5O2/c1-12-18(26)23-6-5-22(11-16(23)17(25)21-12)9-13-8-20-24(10-13)15-4-2-3-14(19)7-15/h2-4,7-8,10,12,16H,5-6,9,11H2,1H3,(H,21,25)/t12-,16+/m0/s1
• InChIKey: PBFLBKAAWYJHNN-BLLLJJGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.934634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.20800202
• LogD (pH = 7.4): 1.0233015
• Log P: 1.055286
• Molar Refractivity: 98.5721 cm^3
• Polarizability: 38.354137 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.54
• LOG S: -1.4
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3