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

• ChemBase ID: 659317
• Molecular Formular: C25H26ClN5O2
• Molecular Mass: 463.95924
• Monoisotopic Mass: 463.17750278
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)Cc1ccccc1)C)CN(Cc1cn(nc1)c1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)n1ncc(c1)CN1CCN2[C@H](C1)C(=O)N([C@H](C2=O)Cc1ccccc1)C
• InChI: InChI=1S/C25H26ClN5O2/c1-28-22(12-18-6-3-2-4-7-18)25(33)30-11-10-29(17-23(30)24(28)32)15-19-14-27-31(16-19)21-9-5-8-20(26)13-21/h2-9,13-14,16,22-23H,10-12,15,17H2,1H3/t22-,23+/m0/s1
• InChIKey: YBYUGSBABOBCGG-XZOQPEGZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.610012
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0317698
• LogD (pH = 7.4): 2.8984935
• Log P: 2.9352884
• Molar Refractivity: 128.0878 cm^3
• Polarizability: 49.763123 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.7
• LOG S: -2.24
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 5