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

• ChemBase ID: 443331
• Molecular Formular: C18H25FN4O2
• Molecular Mass: 348.4151032
• Monoisotopic Mass: 348.19615428
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cc(F)ccc1)CCCCN
• Canonical SMILES: NCCCC[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cccc(c1)F
• InChI: InChI=1S/C18H25FN4O2/c19-13-5-3-4-12(8-13)10-21-14-9-16-17(24)22-15(6-1-2-7-20)18(25)23(16)11-14/h3-5,8,14-16,21H,1-2,6-7,9-11,20H2,(H,22,24)/t14-,15-,16-/m0/s1
• InChIKey: NXCGLHSBLFEERV-JYJNAYRXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.897636
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.787042
• LogD (pH = 7.4): -3.7155204
• Log P: -0.3900171
• Molar Refractivity: 92.1751 cm^3
• Polarizability: 36.121414 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.85
• LOG S: 0.06
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7