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

• ChemBase ID: 716159
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)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)c1ccccc1)C
• InChI: InChI=1S/C18H23N3O3/c1-3-11(2)15-18(24)21-10-13(9-14(21)17(23)20-15)19-16(22)12-7-5-4-6-8-12/h4-8,11,13-15H,3,9-10H2,1-2H3,(H,19,22)(H,20,23)/t11-,13-,14-,15-/m0/s1
• InChIKey: LYHVSFBBQIIVLQ-MXAVVETBSA-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]benzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]benzamide
• Synonyms: N-{(3S,7S,8aS)-3-[(1S)-1-methylpropyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.0854025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9501319
• LogD (pH = 7.4): 0.9500537
• Log P: 0.9501331
• Molar Refractivity: 88.9702 cm^3
• Polarizability: 34.40296 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.84
• LOG S: -2.24
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3