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

• ChemBase ID: 660409
• Molecular Formular: C18H18F3N3O4
• Molecular Mass: 397.3484296
• Monoisotopic Mass: 397.12494073
• SMILES: [C@H]12N(C(=O)[C@@H]3N(C1=O)CCC3)CCN(C2)C(=O)c1ccc(OC(F)(F)F)cc1
• Canonical SMILES: O=C1[C@H]2CCCN2C(=O)[C@@H]2N1CCN(C2)C(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H18F3N3O4/c19-18(20,21)28-12-5-3-11(4-6-12)15(25)22-8-9-24-14(10-22)17(27)23-7-1-2-13(23)16(24)26/h3-6,13-14H,1-2,7-10H2/t13-,14-/m1/s1
• InChIKey: CEBPSLVSIFVGGJ-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.334558
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4257956
• LogD (pH = 7.4): 1.4257957
• Log P: 1.4257957
• Molar Refractivity: 86.4941 cm^3
• Polarizability: 33.878006 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.22
• LOG S: -1.4
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2