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

• ChemBase ID: 700771
• Molecular Formular: C24H24ClN5O2
• Molecular Mass: 449.93266
• Monoisotopic Mass: 449.16185271
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1cn(nc1)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1[C@H](Cc2ccccc2)NC(=O)[C@@H]2N1CCN(C2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C24H24ClN5O2/c25-19-8-4-5-9-21(19)30-15-18(13-26-30)14-28-10-11-29-22(16-28)23(31)27-20(24(29)32)12-17-6-2-1-3-7-17/h1-9,13,15,20,22H,10-12,14,16H2,(H,27,31)/t20-,22+/m0/s1
• InChIKey: AIPLZAZXYPUMTG-RBBKRZOGSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.705835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.876987
• LogD (pH = 7.4): 2.6805797
• Log P: 2.7116125
• Molar Refractivity: 123.1911 cm^3
• Polarizability: 47.935886 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.96
• LOG S: -2.62
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5