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

• ChemBase ID: 516876
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(cc1)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-12(2)8-16-19(24)22-11-15(9-17(22)18(23)21-16)20-10-14-6-4-13(3)5-7-14/h4-7,12,15-17,20H,8-11H2,1-3H3,(H,21,23)/t15-,16+,17-/m0/s1
• InChIKey: XTLJLSMBIQWGBZ-BBWFWOEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,7S,8aS)-7-{[(4-methylphenyl)methyl]amino}-3-(2-methylpropyl)-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3R,7S,8aS)-7-{[(4-methylphenyl)methyl]amino}-3-(2-methylpropyl)-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3R,7S,8aS)-3-isobutyl-7-[(4-methylbenzyl)amino]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.492213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1558545
• LogD (pH = 7.4): 0.33422837
• Log P: 1.8696332
• Molar Refractivity: 93.3613 cm^3
• Polarizability: 36.673622 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.96
• LOG S: -1.19
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4