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

• ChemBase ID: 379960
• Molecular Formular: C17H18BrN3O3
• Molecular Mass: 392.24712
• Monoisotopic Mass: 391.05315345
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@H](NC(=O)c1cc(Br)ccc1)C2)CCC3
• Canonical SMILES: Brc1cccc(c1)C(=O)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C17H18BrN3O3/c18-11-4-1-3-10(7-11)15(22)19-12-8-14-17(24)20-6-2-5-13(20)16(23)21(14)9-12/h1,3-4,7,12-14H,2,5-6,8-9H2,(H,19,22)/t12-,13+,14-/m0/s1
• InChIKey: JJKOGRAZWNADKD-MJBXVCDLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.740247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.65948725
• LogD (pH = 7.4): 0.6594874
• Log P: 0.6594874
• Molar Refractivity: 90.6855 cm^3
• Polarizability: 34.737026 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: 1.83
• LOG S: -2.22
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2