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

• ChemBase ID: 699131
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N12C(=O)[C@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1c(C)cccc1)[C@@H](O)C
• Canonical SMILES: C[C@@H]([C@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1ccccc1C)O
• InChI: InChI=1S/C17H23N3O3/c1-10-5-3-4-6-12(10)8-18-13-7-14-16(22)19-15(11(2)21)17(23)20(14)9-13/h3-6,11,13-15,18,21H,7-9H2,1-2H3,(H,19,22)/t11-,13-,14-,15+/m0/s1
• InChIKey: KXQDTHCZTXCEIK-CYUUQNCZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.008669
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.0470417
• LogD (pH = 7.4): -1.566901
• Log P: -0.014811869
• Molar Refractivity: 85.6502 cm^3
• Polarizability: 33.626644 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: 0.82
• LOG S: 0.13
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 4