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

• ChemBase ID: 726780
• 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(c(F)ccc1)F)C2)CCC3
• Canonical SMILES: O=C1N2CCC[C@H]2C(=O)N2[C@H]1C[C@@H](C2)NC(=O)c1cccc(c1F)F
• InChI: InChI=1S/C17H17F2N3O3/c18-11-4-1-3-10(14(11)19)15(23)20-9-7-13-17(25)21-6-2-5-12(21)16(24)22(13)8-9/h1,3-4,9,12-13H,2,5-8H2,(H,20,23)/t9-,12-,13-/m0/s1
• InChIKey: SRGBHOVQXOXRGX-XDTLVQLUSA-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]-2,3-difluorobenzamide
• IUPAC Traditional name: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-2,3-difluorobenzamide
• Synonyms: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-2,3-difluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.17613861
• LogD (pH = 7.4): 0.17613713
• Log P: 0.17613867
• Molar Refractivity: 83.4955 cm^3
• Polarizability: 31.384686 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: 0.85
• LOG S: -1.8
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2