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

• ChemBase ID: 706481
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1ccc(cc1)OC)C(C)C
• Canonical SMILES: COc1ccc(cc1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)C(C)C
• InChI: InChI=1S/C18H25N3O3/c1-11(2)16-18(23)21-10-13(8-15(21)17(22)20-16)19-9-12-4-6-14(24-3)7-5-12/h4-7,11,13,15-16,19H,8-10H2,1-3H3,(H,20,22)/t13-,15-,16-/m0/s1
• InChIKey: MCPAXRDVCXMLRB-BPUTZDHNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.2459545
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1365492
• LogD (pH = 7.4): -0.5773965
• Log P: 0.83192563
• Molar Refractivity: 90.1053 cm^3
• Polarizability: 35.5945 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.85
• LOG S: -0.8
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3