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

• ChemBase ID: 846059
• Molecular Formular: C18H22FN3O3
• Molecular Mass: 347.3839832
• Monoisotopic Mass: 347.1645198
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)F)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)F)C
• InChI: InChI=1S/C18H22FN3O3/c1-3-10(2)15-18(25)22-9-13(8-14(22)17(24)21-15)20-16(23)11-4-6-12(19)7-5-11/h4-7,10,13-15H,3,8-9H2,1-2H3,(H,20,23)(H,21,24)/t10-,13-,14-,15-/m0/s1
• InChIKey: PHBAKHBQPRLXKX-HJPIBITLSA-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-fluorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-4-fluorobenzamide
• Synonyms: 4-fluoro-N-{(3S,7S,8aS)-3-[(1S)-1-methylpropyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 2
• Log P: 2.19
• LOG S: -2.59

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.615674
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0928319
• LogD (pH = 7.4): 1.092601
• Log P: 1.0928351
• Molar Refractivity: 89.1866 cm^3
• Polarizability: 34.12951 Å^3
• Polar Surface Area: 78.51 Å^2