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

• ChemBase ID: 340357
• Molecular Formular: C17H19FN4O3
• Molecular Mass: 346.3561632
• Monoisotopic Mass: 346.14411871
• SMILES: N12C(=O)[C@@H]3N(C(=O)[C@@H]1C[C@@H](C2)NC(=O)Nc1cc(F)ccc1)CCC3
• Canonical SMILES: O=C(Nc1cccc(c1)F)N[C@H]1C[C@@H]2N(C1)C(=O)[C@@H]1N(C2=O)CCC1
• InChI: InChI=1S/C17H19FN4O3/c18-10-3-1-4-11(7-10)19-17(25)20-12-8-14-16(24)21-6-2-5-13(21)15(23)22(14)9-12/h1,3-4,7,12-14H,2,5-6,8-9H2,(H2,19,20,25)/t12-,13+,14-/m0/s1
• InChIKey: MVJYVFDRHWTPCY-MJBXVCDLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.997091
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.086961254
• LogD (pH = 7.4): 0.08696023
• Log P: 0.08696127
• Molar Refractivity: 87.7404 cm^3
• Polarizability: 32.950863 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.4
• LOG S: -2.07
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 2