N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-2,5-difluorobenzamide

• ChemBase ID: 594222
• Molecular Formular: C17H17F2N3O3
• Molecular Mass: 349.3319864
• Monoisotopic Mass: 349.12379786
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1c(ccc(c1)F)F)C2)CCC3
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1)F
• InChI: InChI=1S/C17H17F2N3O3/c18-9-3-4-12(19)11(6-9)15(23)20-10-7-14-17(25)21-5-1-2-13(21)16(24)22(14)8-10/h3-4,6,10,13-14H,1-2,5,7-8H2,(H,20,23)/t10-,13-,14-/m0/s1
• InChIKey: SNXAHCWSUMUDEE-BPNCWPANSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-2,5-difluorobenzamide
• IUPAC Traditional name: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-2,5-difluorobenzamide
• Synonyms: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-2,5-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.728141
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17613861
• LogD (pH = 7.4): 0.17613685
• Log P: 0.17613867
• Molar Refractivity: 83.4955 cm^3
• Polarizability: 31.387117 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.92
• LOG S: -1.82
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2