(3R,9aR)-3-benzyl-8-[(4-phenyl-1,3-thiazol-2-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione

• ChemBase ID: 590663
• Molecular Formular: C24H24N4O2S
• Molecular Mass: 432.53796
• Monoisotopic Mass: 432.16199703
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)Cc1ccccc1)CN(Cc1nc(cs1)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H](Cc2ccccc2)C(=O)N2[C@@H]1CN(CC2)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C24H24N4O2S/c29-23-21-14-27(15-22-25-20(16-31-22)18-9-5-2-6-10-18)11-12-28(21)24(30)19(26-23)13-17-7-3-1-4-8-17/h1-10,16,19,21H,11-15H2,(H,26,29)/t19-,21-/m1/s1
• InChIKey: SRRLSWNEJMCEEQ-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.950945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2729118
• LogD (pH = 7.4): 2.774454
• Log P: 2.7867842
• Molar Refractivity: 119.3242 cm^3
• Polarizability: 47.703823 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.44
• LOG S: -2.2
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 5