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

• ChemBase ID: 593335
• Molecular Formular: C18H18F3N3O3
• Molecular Mass: 381.3490296
• Monoisotopic Mass: 381.13002611
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C2)C(=O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CCN(C2)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3O3/c19-18(20,21)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+/m0/s1
• InChIKey: JUAGRNYMZDAHFX-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9R)-11-[4-(trifluoromethyl)benzoyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3S,9R)-11-[4-(trifluoromethyl)benzoyl]-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (6aS,11aR)-2-[4-(trifluoromethyl)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: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8725324
• LogD (pH = 7.4): 0.87253255
• Log P: 0.87253255
• Molar Refractivity: 89.3975 cm^3
• Polarizability: 33.10075 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.9
• LOG S: -1.4
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1