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

• ChemBase ID: 721893
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: N12[C@@H](C(=O)N[C@@H](C1=O)C)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: O=C1N[C@H](C)C(=O)N2[C@@H]1CN(CC2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C19H23N5O2/c1-13-19(26)24-9-8-23(12-16(24)18(25)20-13)11-15-10-22(2)21-17(15)14-6-4-3-5-7-14/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,20,25)/t13-,16-/m1/s1
• InChIKey: GOXUGLIKDSRQND-CZUORRHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9aR)-3-methyl-8-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrazino[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,9aR)-3-methyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-hexahydropyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,9aR)-3-methyl-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: 11.239445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6874962
• LogD (pH = 7.4): 0.6794246
• Log P: 0.82635856
• Molar Refractivity: 109.0732 cm^3
• Polarizability: 38.8992 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.49
• LOG S: -0.41
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3