N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-difluorobenzamide

• ChemBase ID: 488256
• 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)c1cc(cc(c1)F)F)C2)CC(C)C
• Canonical SMILES: CC(C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NC(=O)c1cc(F)cc(c1)F)C
• InChI: InChI=1S/C18H21F2N3O3/c1-9(2)3-14-18(26)23-8-13(7-15(23)17(25)22-14)21-16(24)10-4-11(19)6-12(20)5-10/h4-6,9,13-15H,3,7-8H2,1-2H3,(H,21,24)(H,22,25)/t13-,14-,15-/m0/s1
• InChIKey: YLORJFIGNWFAIM-KKUMJFAQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-difluorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-3,5-difluorobenzamide
• Synonyms: 3,5-difluoro-N-[(3S,7S,8aS)-3-isobutyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.737508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1575608
• LogD (pH = 7.4): 1.1558189
• Log P: 1.1575832
• Molar Refractivity: 89.48 cm^3
• Polarizability: 33.90126 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: 2.4
• LOG S: -2.96
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 3