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

• ChemBase ID: 488803
• Molecular Formular: C22H21F2N3O3S
• Molecular Mass: 445.4822464
• Monoisotopic Mass: 445.12716899
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(c(F)ccc1)F)C2)CSCc1ccccc1
• Canonical SMILES: O=C1[C@H](CSCc2ccccc2)NC(=O)[C@H]2N1C[C@H](C2)NC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C22H21F2N3O3S/c23-16-8-4-7-15(19(16)24)20(28)25-14-9-18-21(29)26-17(22(30)27(18)10-14)12-31-11-13-5-2-1-3-6-13/h1-8,14,17-18H,9-12H2,(H,25,28)(H,26,29)/t14-,17-,18-/m0/s1
• InChIKey: VCPAACVDJJFVHC-WBAXXEDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide
• IUPAC Traditional name: N-[(3R,7S,8aS)-3-[(benzylsulfanyl)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,3-difluorobenzamide
• Synonyms: N-{(3R,7S,8aS)-3-[(benzylthio)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-2,3-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.727921
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9597067
• LogD (pH = 7.4): 1.9579258
• Log P: 1.9597294
• Molar Refractivity: 112.8455 cm^3
• Polarizability: 42.793495 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -4.33
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6