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

• ChemBase ID: 694207
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: N12[C@@H](C(=O)N([C@H](C1=O)CO)C)CN(Cc1cn(nc1)c1ccc(cc1)C)CC2
• Canonical SMILES: OC[C@@H]1N(C)C(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccc(cc1)C
• InChI: InChI=1S/C20H25N5O3/c1-14-3-5-16(6-4-14)25-11-15(9-21-25)10-23-7-8-24-17(12-23)19(27)22(2)18(13-26)20(24)28/h3-6,9,11,17-18,26H,7-8,10,12-13H2,1-2H3/t17-,18+/m1/s1
• InChIKey: CVPYNROTEOWHEM-MSOLQXFVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.836041
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7933435
• LogD (pH = 7.4): 0.10162906
• Log P: 0.14142881
• Molar Refractivity: 105.2489 cm^3
• Polarizability: 40.697304 Å^3
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.96
• LOG S: -0.21
• Polar Surface Area: 81.91 Å^2
• Rotatable Bonds: 4