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

• ChemBase ID: 605381
• Molecular Formular: C19H22ClN5O2
• Molecular Mass: 387.86328
• Monoisotopic Mass: 387.14620265
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(Cc1cn(nc1)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1[C@H](C)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C19H22ClN5O2/c1-13-18(26)24-8-7-23(12-17(24)19(27)22(13)2)10-14-9-21-25(11-14)16-6-4-3-5-15(16)20/h3-6,9,11,13,17H,7-8,10,12H2,1-2H3/t13-,17+/m0/s1
• InChIKey: CEFRSZHHKWKKPQ-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.64187
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.388074
• LogD (pH = 7.4): 1.2433267
• Log P: 1.278962
• Molar Refractivity: 103.4688 cm^3
• Polarizability: 40.202705 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.14
• LOG S: -0.67
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3