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

• ChemBase ID: 465931
• 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)c1cc(F)ccc1)COCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1
• InChI: InChI=1S/C25H26FN5O3/c26-19-7-4-8-21(9-19)31-13-18(12-28-31)11-27-20-10-23-24(32)29-22(25(33)30(23)14-20)16-34-15-17-5-2-1-3-6-17/h1-9,12-13,20,22-23,27H,10-11,14-16H2,(H,29,32)/t20-,22-,23-/m0/s1
• InChIKey: JDTBPMQPWBLWDI-PMVMPFDFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.752964
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0029086
• LogD (pH = 7.4): 0.7164668
• Log P: 1.6513118
• Molar Refractivity: 124.1321 cm^3
• Polarizability: 48.26065 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: -3.33
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8