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

• ChemBase ID: 680450
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: [C@H]12N(C(=O)[C@@H]3N(C1=O)CCC3)CCN(C2)C(=O)c1ccccc1
• Canonical SMILES: O=C1[C@H]2CCCN2C(=O)[C@@H]2N1CCN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C17H19N3O3/c21-15(12-5-2-1-3-6-12)18-9-10-20-14(11-18)17(23)19-8-4-7-13(19)16(20)22/h1-3,5-6,13-14H,4,7-11H2/t13-,14-/m1/s1
• InChIKey: WROICSDOZWXBBV-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3R,9R)-11-benzoyl-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (6aR,11aR)-2-benzoyloctahydro-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): -0.0053160433
• LogD (pH = 7.4): -0.005315952
• Log P: -0.005315951
• Molar Refractivity: 83.4238 cm^3
• Polarizability: 31.850601 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: 0.89
• LOG S: -0.18
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 1