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

• ChemBase ID: 378650
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(OC)cccc1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CN[C@@H]1CN2[C@@H](C1)C(=O)N[C@@H](C2=O)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-28-20-10-6-5-9-16(20)13-23-17-12-19-21(26)24-18(22(27)25(19)14-17)11-15-7-3-2-4-8-15/h2-10,17-19,23H,11-14H2,1H3,(H,24,26)/t17-,18+,19-/m0/s1
• InChIKey: JXYLYGBXFIFTHP-OTWHNJEPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 41.49644 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 11.029771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0674049
• LogD (pH = 7.4): 0.6493278
• Log P: 1.6007568
• Molar Refractivity: 105.7287 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.34
• LOG S: -1.14