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

• ChemBase ID: 421166
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-28-18-9-7-15(8-10-18)11-19-22(27)25-14-17(12-20(25)21(26)24-19)23-13-16-5-3-2-4-6-16/h2-10,17,19-20,23H,11-14H2,1H3,(H,24,26)/t17-,19-,20-/m0/s1
• InChIKey: DAOOWNIRTARLTN-IHPCNDPISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.154097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4079292
• LogD (pH = 7.4): 0.10488893
• Log P: 1.6007568
• Molar Refractivity: 105.7287 cm^3
• Polarizability: 41.496197 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -1.32
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5