(3S,7S,8aS)-7-{[(2,5-dimethylphenyl)methyl]amino}-3-[(1R)-1-hydroxyethyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 566505
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(ccc(c1)C)C)[C@H](O)C
• Canonical SMILES: Cc1ccc(c(c1)CN[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)[C@H](O)C)C
• InChI: InChI=1S/C18H25N3O3/c1-10-4-5-11(2)13(6-10)8-19-14-7-15-17(23)20-16(12(3)22)18(24)21(15)9-14/h4-6,12,14-16,19,22H,7-9H2,1-3H3,(H,20,23)/t12-,14+,15+,16+/m1/s1
• InChIKey: YZGJYNKYJFUZKN-OEAJRASXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,7S,8aS)-7-{[(2,5-dimethylphenyl)methyl]amino}-3-[(1R)-1-hydroxyethyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: (3S,7S,8aS)-7-{[(2,5-dimethylphenyl)methyl]amino}-3-[(1R)-1-hydroxyethyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: (3S,7S,8aS)-7-[(2,5-dimethylbenzyl)amino]-3-[(1R)-1-hydroxyethyl]hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.929464
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.5426378
• LogD (pH = 7.4): -1.076331
• Log P: 0.4131626
• Molar Refractivity: 90.6914 cm^3
• Polarizability: 35.387634 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: 1.31
• LOG S: -1.11
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4