(3S,7S,8aS)-3-[(benzyloxy)methyl]-7-({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 555764
• Molecular Formular: C25H26FN5O3
• Molecular Mass: 463.5040432
• Monoisotopic Mass: 463.20196794
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1c(F)cccc1)COCc1ccccc1
• Canonical SMILES: O=C1N[C@@H](COCc2ccccc2)C(=O)N2[C@H]1C[C@@H](C2)NCc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C25H26FN5O3/c26-20-8-4-5-9-22(20)31-13-18(12-28-31)11-27-19-10-23-24(32)29-21(25(33)30(23)14-19)16-34-15-17-6-2-1-3-7-17/h1-9,12-13,19,21,23,27H,10-11,14-16H2,(H,29,32)/t19-,21-,23-/m0/s1
• InChIKey: MFNODOFJPZKIIX-RRPUWOKSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-({[1-(2-fluorophenyl)pyrazol-4-yl]methyl}amino)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-3-[(benzyloxy)methyl]-7-({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.752057
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0015179
• LogD (pH = 7.4): 0.71811706
• Log P: 1.6513118
• Molar Refractivity: 124.1321 cm^3
• Polarizability: 48.265762 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.06
• LOG S: -3.2
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8