N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.03,7]dodecan-5-yl]-3-fluoro-4-methylbenzamide

• ChemBase ID: 531006
• Molecular Formular: C18H20FN3O3
• Molecular Mass: 345.3681032
• Monoisotopic Mass: 345.14886974
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1cc(c(cc1)C)F)C2)CCC3
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C18H20FN3O3/c1-10-4-5-11(7-13(10)19)16(23)20-12-8-15-18(25)21-6-2-3-14(21)17(24)22(15)9-12/h4-5,7,12,14-15H,2-3,6,8-9H2,1H3,(H,20,23)/t12-,14-,15-/m0/s1
• InChIKey: XCEQESOGERRVNP-QEJZJMRPSA-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]-3-fluoro-4-methylbenzamide
• IUPAC Traditional name: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-3-fluoro-4-methylbenzamide
• Synonyms: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-3-fluoro-4-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.71048
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.54685795
• LogD (pH = 7.4): 0.5468581
• Log P: 0.54685813
• Molar Refractivity: 88.3203 cm^3
• Polarizability: 33.348873 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: 1.61
• LOG S: -2.09
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2