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

• ChemBase ID: 708147
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: [C@H]12N(C(=O)[C@H]3N(C1=O)CCC3)CCN(C2)C(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C1[C@@H]2CCCN2C(=O)[C@@H]2N1CCN(C2)C(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N3O3/c27-21(18-10-8-17(9-11-18)16-5-2-1-3-6-16)24-13-14-26-20(15-24)23(29)25-12-4-7-19(25)22(26)28/h1-3,5-6,8-11,19-20H,4,7,12-15H2/t19-,20+/m0/s1
• InChIKey: AJGNMOBBEORFTO-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,9R)-11-(4-phenylbenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• IUPAC Traditional name: (3S,9R)-11-(4-phenylbenzoyl)-1,7,11-triazatricyclo[7.4.0.0^3,^7]tridecane-2,8-dione
• Synonyms: (6aS,11aR)-2-(4-biphenylylcarbonyl)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): 1.6419094
• LogD (pH = 7.4): 1.6419094
• Log P: 1.6419094
• Molar Refractivity: 108.56 cm^3
• Polarizability: 42.74756 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: 2.78
• LOG S: -1.87
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 2