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

• ChemBase ID: 862426
• Molecular Formular: C17H18FN3O3
• Molecular Mass: 331.3415232
• Monoisotopic Mass: 331.13321967
• SMILES: N12C(=O)[C@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1ccc(cc1)F)C2)CCC3
• Canonical SMILES: Fc1ccc(cc1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@H]1N(C2=O)CCC1
• InChI: InChI=1S/C17H18FN3O3/c18-11-5-3-10(4-6-11)15(22)19-12-8-14-17(24)20-7-1-2-13(20)16(23)21(14)9-12/h3-6,12-14H,1-2,7-9H2,(H,19,22)/t12-,13-,14-/m0/s1
• InChIKey: AZQGIRZYJSWLFS-IHRRRGAJSA-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]-4-fluorobenzamide
• IUPAC Traditional name: N-[(3S,5S,9S)-2,8-dioxo-1,7-diazatricyclo[7.3.0.0^3,^7]dodecan-5-yl]-4-fluorobenzamide
• Synonyms: N-[(2S,5aS,10aS)-5,10-dioxooctahydro-1H,5H-dipyrrolo[1,2-a:1',2'-d]pyrazin-2-yl]-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.844287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.033436507
• LogD (pH = 7.4): 0.033436712
• Log P: 0.03343673
• Molar Refractivity: 83.2791 cm^3
• Polarizability: 31.595037 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: 1.11
• LOG S: -1.66
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2