(3R,9R)-11-(4-fluorobenzoyl)-1,7,11-triazatricyclo[7.4.0.03,7]tridecane-2,8-dione

• ChemBase ID: 724474
• Molecular Formular: C17H18FN3O3
• Molecular Mass: 331.3415232
• Monoisotopic Mass: 331.13321967
• SMILES: [C@H]12N(C(=O)[C@@H]3N(C1=O)CCC3)CCN(C2)C(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)N1CCN2[C@H](C1)C(=O)N1[C@@H](C2=O)CCC1
• InChI: InChI=1S/C17H18FN3O3/c18-12-5-3-11(4-6-12)15(22)19-8-9-21-14(10-19)17(24)20-7-1-2-13(20)16(21)23/h3-6,13-14H,1-2,7-10H2/t13-,14-/m1/s1
• InChIKey: SWWUSLBIIZZPIN-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9R)-11-(4-fluorobenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3R,9R)-11-(4-fluorobenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (6aR,11aR)-2-(4-fluorobenzoyl)octahydro-6H-pyrazino[1,2-a]pyrrolo[1,2-d]pyrazine-6,11(2H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.334558
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.13738587
• LogD (pH = 7.4): 0.13738598
• Log P: 0.13738598
• Molar Refractivity: 83.6402 cm^3
• Polarizability: 31.59483 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.11
• LOG S: -0.55
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1