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

• ChemBase ID: 376760
• Molecular Formular: C25H26ClN5O2S
• Molecular Mass: 496.02424
• Monoisotopic Mass: 495.14957378
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CSCc1ccccc1)CN(Cc1cn(nc1)c1c(Cl)cccc1)CC2
• Canonical SMILES: O=C1[C@H](CSCc2ccccc2)NC(=O)[C@@H]2N1CCN(C2)Cc1cnn(c1)c1ccccc1Cl
• InChI: InChI=1S/C25H26ClN5O2S/c26-20-8-4-5-9-22(20)31-14-19(12-27-31)13-29-10-11-30-23(15-29)24(32)28-21(25(30)33)17-34-16-18-6-2-1-3-7-18/h1-9,12,14,21,23H,10-11,13,15-17H2,(H,28,32)/t21-,23+/m0/s1
• InChIKey: FLWRAIPBHBTRTH-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-{[1-(2-chlorophenyl)-1H-pyrazol-4-yl]methyl}-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-3-[(benzylsulfanyl)methyl]-8-{[1-(2-chlorophenyl)pyrazol-4-yl]methyl}-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-3-[(benzylthio)methyl]-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: 10.643342
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.276917
• LogD (pH = 7.4): 3.08048
• Log P: 3.1115422
• Molar Refractivity: 135.6112 cm^3
• Polarizability: 52.84031 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.91
• LOG S: -3.7
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7