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

• ChemBase ID: 316561
• Molecular Formular: C18H21F2N3O3
• Molecular Mass: 365.3744464
• Monoisotopic Mass: 365.15509799
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(c(F)ccc1)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)c1cccc(c1F)F)C
• InChI: InChI=1S/C18H21F2N3O3/c1-3-9(2)15-18(26)23-8-10(7-13(23)17(25)22-15)21-16(24)11-5-4-6-12(19)14(11)20/h4-6,9-10,13,15H,3,7-8H2,1-2H3,(H,21,24)(H,22,25)/t9-,10-,13-,15-/m0/s1
• InChIKey: FJRJCJOOHKTYDH-MJVIGCOGSA-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]-2,3-difluorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(2S)-butan-2-yl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide
• Synonyms: 2,3-difluoro-N-{(3S,7S,8aS)-3-[(1S)-1-methylpropyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.714216
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2355134
• LogD (pH = 7.4): 1.2336757
• Log P: 1.2355369
• Molar Refractivity: 89.403 cm^3
• Polarizability: 33.900608 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: 1.92
• LOG S: -2.83
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3