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

• ChemBase ID: 430695
• Molecular Formular: C25H27N5O2
• Molecular Mass: 429.51418
• Monoisotopic Mass: 429.21647513
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1ccccc1)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: Cn1nc(c(c1)CN1CCN2[C@H](C1)C(=O)N[C@H](C2=O)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27N5O2/c1-28-15-20(23(27-28)19-10-6-3-7-11-19)16-29-12-13-30-22(17-29)24(31)26-21(25(30)32)14-18-8-4-2-5-9-18/h2-11,15,21-22H,12-14,16-17H2,1H3,(H,26,31)/t21-,22+/m0/s1
• InChIKey: ZSFACKUBOLRVGW-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2030325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9688305
• LogD (pH = 7.4): 2.3357494
• Log P: 2.4826849
• Molar Refractivity: 133.6922 cm^3
• Polarizability: 48.503693 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: 2.91
• LOG S: -1.96
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5