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

• ChemBase ID: 521901
• Molecular Formular: C21H22FN7O2
• Molecular Mass: 423.4434832
• Monoisotopic Mass: 423.1819012
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)Cc1nc[nH]c1)CN(Cc1cn(nc1)c1cc(F)ccc1)CC2
• Canonical SMILES: O=C1N[C@@H](Cc2c[nH]cn2)C(=O)N2[C@@H]1CN(CC2)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C21H22FN7O2/c22-15-2-1-3-17(6-15)29-11-14(8-25-29)10-27-4-5-28-19(12-27)20(30)26-18(21(28)31)7-16-9-23-13-24-16/h1-3,6,8-9,11,13,18-19H,4-5,7,10,12H2,(H,23,24)(H,26,30)/t18-,19+/m0/s1
• InChIKey: ZDWILXDLJBQCHU-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.68547
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4589125
• LogD (pH = 7.4): 0.079988144
• Log P: 0.16162302
• Molar Refractivity: 110.9797 cm^3
• Polarizability: 42.581894 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.99
• LOG S: -1.42
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 5