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

• ChemBase ID: 318955
• Molecular Formular: C21H27FN6O2
• Molecular Mass: 414.4764832
• Monoisotopic Mass: 414.21795235
• SMILES: N12[C@@H](C(=O)N[C@H](C1=O)CCCCN)CN(Cc1cn(nc1)c1ccc(cc1)F)CC2
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@@H]2N(C1=O)CCN(C2)Cc1cnn(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H27FN6O2/c22-16-4-6-17(7-5-16)28-13-15(11-24-28)12-26-9-10-27-19(14-26)20(29)25-18(21(27)30)3-1-2-8-23/h4-7,11,13,18-19H,1-3,8-10,12,14,23H2,(H,25,29)/t18-,19+/m0/s1
• InChIKey: QDMAKWPNNQDVAQ-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1716795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4090278
• LogD (pH = 7.4): -2.1663165
• Log P: 0.17003953
• Molar Refractivity: 111.2959 cm^3
• Polarizability: 43.190765 Å^3
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.67
• LOG S: -0.56
• Polar Surface Area: 96.49 Å^2
• Rotatable Bonds: 7