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

• ChemBase ID: 615998
• Molecular Formular: C22H21F2N3O4
• Molecular Mass: 429.4166464
• Monoisotopic Mass: 429.15001261
• SMILES: N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@H](NC(=O)c1c(ccc(c1)F)F)C2)COCc1ccccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H](NC2=O)COCc1ccccc1)F
• InChI: InChI=1S/C22H21F2N3O4/c23-14-6-7-17(24)16(8-14)20(28)25-15-9-19-21(29)26-18(22(30)27(19)10-15)12-31-11-13-4-2-1-3-5-13/h1-8,15,18-19H,9-12H2,(H,25,28)(H,26,29)/t15-,18-,19-/m0/s1
• InChIKey: DNKVJYJUPOCTFE-SNRMKQJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2,5-difluorobenzamide
• IUPAC Traditional name: N-[(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxo-hexahydropyrrolo[1,2-a]piperazin-7-yl]-2,5-difluorobenzamide
• Synonyms: N-{(3S,7S,8aS)-3-[(benzyloxy)methyl]-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl}-2,5-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.488415
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2241232
• LogD (pH = 7.4): 1.221038
• Log P: 1.2241627
• Molar Refractivity: 106.7139 cm^3
• Polarizability: 40.471405 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.19
• LOG S: -3.43
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6