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

• ChemBase ID: 672099
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)C)CN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)C
• InChI: InChI=1S/C19H23N5O3/c1-13-19(26)23-8-7-22(12-16(23)18(25)21-13)10-14-9-20-24(11-14)15-5-3-4-6-17(15)27-2/h3-6,9,11,13,16H,7-8,10,12H2,1-2H3,(H,21,25)/t13-,16+/m0/s1
• InChIKey: GVSIQRKKIOZJSD-XJKSGUPXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.906032
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.532238
• LogD (pH = 7.4): 0.26331213
• Log P: 0.29357004
• Molar Refractivity: 100.2305 cm^3
• Polarizability: 38.997086 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -0.66
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3