N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-phenylbenzamide

• ChemBase ID: 617045
• Molecular Formular: C24H27N3O3
• Molecular Mass: 405.48948
• Monoisotopic Mass: 405.20524174
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)c1ccccc1)C2)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C24H27N3O3/c1-3-15(2)21-24(30)27-14-19(13-20(27)23(29)26-21)25-22(28)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-12,15,19-21H,3,13-14H2,1-2H3,(H,25,28)(H,26,29)/t15-,19-,20-,21-/m0/s1
• InChIKey: JRQYQSSDHZXHHD-ZEWNOJEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-4-phenylbenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-phenylbenzamide
• Synonyms: N-{(3S,7S,8aS)-3-[(1S)-1-methylpropyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.154239
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5973575
• LogD (pH = 7.4): 2.5972908
• Log P: 2.5973585
• Molar Refractivity: 114.1064 cm^3
• Polarizability: 45.320442 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.73
• LOG S: -3.97
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4