(3R,7S,8aS)-7-(benzylamino)-3-[(1S)-1-hydroxyethyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 366241
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccccc1)[C@@H](O)C
• Canonical SMILES: C[C@@H]([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1)O
• InChI: InChI=1S/C16H21N3O3/c1-10(20)14-16(22)19-9-12(7-13(19)15(21)18-14)17-8-11-5-3-2-4-6-11/h2-6,10,12-14,17,20H,7-9H2,1H3,(H,18,21)/t10-,12-,13-,14+/m0/s1
• InChIKey: OFGAUUWVZFZJIF-DOERSZECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,7S,8aS)-7-(benzylamino)-3-[(1S)-1-hydroxyethyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,7S,8aS)-7-(benzylamino)-3-[(1S)-1-hydroxyethyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,7S,8aS)-7-(benzylamino)-3-[(1S)-1-hydroxyethyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.934625
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.536781
• LogD (pH = 7.4): -2.0238948
• Log P: -0.52823323
• Molar Refractivity: 80.609 cm^3
• Polarizability: 31.865576 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.37
• LOG S: 0.36
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4