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

• ChemBase ID: 779536
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)C)C)CN(Cc1c(nn(c1)C)c1ccccc1)CC2
• Canonical SMILES: O=C1[C@H](C)N(C)C(=O)[C@@H]2N1CCN(C2)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C20H25N5O2/c1-14-19(26)25-10-9-24(13-17(25)20(27)23(14)3)12-16-11-22(2)21-18(16)15-7-5-4-6-8-15/h4-8,11,14,17H,9-10,12-13H2,1-3H3/t14-,17+/m0/s1
• InChIKey: LYRZMTQOSKMGEM-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9aR)-2,3-dimethyl-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)-2,3-dimethyl-8-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-tetrahydro-3H-pyrazino[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,9aR)-2,3-dimethyl-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: 17.641855
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5329745
• LogD (pH = 7.4): 0.8812867
• Log P: 1.0500346
• Molar Refractivity: 113.9699 cm^3
• Polarizability: 40.741203 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.08
• LOG S: 0.49
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 3